Name: 1-[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-pyrrolidinyl)ethanone
SKU: 314245-33-5

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Basic Information

Molecular Structure:
CAS No.:	314245-33-5
Name:	1-[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-pyrrolidinyl)ethanone

Formula:	C₁₈H₂₁FN₂O
Molecular Weight:	300.376
Synonyms:	IU1;F1142-1244;Usp14 inhibitor;
Density:	1.169 g/cm³
Boiling Point:	437.034 °C at 760 mmHg
Flash Point:	218.111 °C
Hazard Symbols:	Xi
Risk Codes:	41
Safety:	61
PSA:	25.24000
LogP:	3.44960

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Specification

The 1-[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-pyrrolidinyl)ethanone, with the CAS registry number 314245-33-5, is also known as Ethanone, 1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-pyrrolidinyl)-. This chemical's molecular formula is C₁₈H₂₁FN₂O and molecular weight is 300.37. What's more, its systematic name is 1-[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-pyrrolidinyl)ethanone.

Physical properties of 1-[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-pyrrolidinyl)ethanone are: (1)ACD/LogP: 4.072; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.52; (4)ACD/LogD (pH 7.4): 3.21; (5)ACD/BCF (pH 5.5): 2.05; (6)ACD/BCF (pH 7.4): 101.47; (7)ACD/KOC (pH 5.5): 10.96; (8)ACD/KOC (pH 7.4): 541.78; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 25.24 Å²; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 86.118 cm³; (15)Molar Volume: 256.854 cm³; (16)Polarizability: 34.14×10^-24cm³; (17)Surface Tension: 39.5 dyne/cm; (18)Density: 1.169 g/cm³; (19)Flash Point: 218.111 °C; (20)Enthalpy of Vaporization: 69.359 kJ/mol; (21)Boiling Point: 437.034 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c2cc(n(c1ccc(F)cc1)c2C)C)CN3CCCC3
(2)Std. InChI: InChI=1S/C18H21FN2O/c1-13-11-17(18(22)12-20-9-3-4-10-20)14(2)21(13)16-7-5-15(19)6-8-16/h5-8,11H,3-4,9-10,12H2,1-2H3
(3)Std. InChIKey: JUWDSDKJBMFLHE-UHFFFAOYSA-N