Basic information
- Name:
Pregnan-20-one,3-fluoro-, (3β,5β)-
- CAS No.:
6943-62-0
- Molecular Structure:
- Formula:
- C21H33FO
- Molecular Weight:
- 320.48
- Synonyms:
- 3β-Fluoro-5β-pregnan-20-one;(3β,5β)-3-Fluoropregnan-20-one;
- Density:
- 1.05 g/cm3
- Boiling Point:
- 400.1 °C at 760 mmHg
- Flash Point:
- 233.7 °C
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Specification
The Pregnan-20-one,3-fluoro-, (3β,5β)-, with the CAS registry number 6943-62-0, is also known as 3β-Fluoro-5β-pregnan-20-one. This chemical's molecular formula is C21H33FO and molecular weight is 320.48. What's more, its systematic name is (3β,5β)-3-fluoropregnan-20-one.
Physical properties of Pregnan-20-one,3-fluoro-, (3β,5β)- are: (1)ACD/LogP: 6.12; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.509; (8)Molar Refractivity: 91.23 cm3; (9)Molar Volume: 305 cm3; (10)Polarizability: 36.16×10-24cm3; (11)Surface Tension: 36.1 dyne/cm; (12)Density: 1.05 g/cm3; (13)Flash Point: 233.7 °C; (14)Enthalpy of Vaporization: 65.09 kJ/mol; (15)Boiling Point: 400.1 °C at 760 mmHg; (16)Vapour Pressure: 1.3E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)[C@@H]2[C@]1(CC[C@H]3[C@H]([C@@H]1CC2)CC[C@H]4[C@@]3(CC[C@H](F)C4)C)C
(2)Std. InChI: InChI=1S/C21H33FO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1
(3)Std. InChIKey: QJXBAUPOZIECOH-GRWISUQFSA-N