Basic information
- Name:
Benzenemethanamine, a-methyl-4-(trifluoromethyl)-, (aS)-
- Superlist Name:
- (S)-1-[4-(Trifluoromethyl)phenyl]ethylamine
- CAS No.:
84499-73-0
- Molecular Structure:
- Formula:
- C9H10F3N
- Molecular Weight:
- 189.18
- Synonyms:
- Benzenemethanamine,a-methyl-4-(trifluoromethyl)-,(S)-;[(S)-1-[4-(Trifluoromethyl)phenyl]ethyl]amine;(1S)-1-[4-(Trifluoromethyl)phenyl]ethylamine;
- Density:
- 1.18 g/cm3
- Boiling Point:
- 203.9 °C at 760 mmHg
- Flash Point:
- 82.9 °C
- Hazard Symbols:
Xi
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Specification
The IUPAC name of this chemical is (1S)-1-[4-(trifluoromethyl)phenyl]ethanamine. With the CAS registry number 84499-73-0, it is also named as benzenemethanamine, α-methyl-4-(trifluoromethyl)-, (alphaS)-. The formula is C9H10F3N and the molecular weight is 189.18.
The other characteristics of (S)-1-[4-(Trifluoromethyl)phenyl]ethylamine can be summarized as: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.99; (4)ACD/LogD (pH 7.4): 0.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 5.05; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.465; (13)Molar Refractivity: 44.32 cm3; (14)Molar Volume: 160.1 cm3; (15)Polarizability: 17.56×10-24 cm3; (16)Surface Tension: 28 dyne/cm; (17)Enthalpy of Vaporization: 44.01 kJ/mol; (18)Vapour Pressure: 0.271 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 189.076534; (21)MonoIsotopic Mass: 189.076534; (22)Topological Polar Surface Area: 26; (23)Heavy Atom Count: 13; (24)Complexity: 159; (25)Defined Atom StereoCenter Count: 1.
People can use the following data to convert to the molecule structure.
1. SMILES:FC(F)(F)c1ccc(cc1)[C@@H](N)C
2. InChI:InChI=1/C9H10F3N/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-6H,13H2,1H3/t6-/m0/s1
3. InChIKey:GUMZDWPMXGQNBG-LURJTMIEBY
4. Std. InChI:InChI=1S/C9H10F3N/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-6H,13H2,1H3/t6-/m0/s1
5. Std. InChIKey:GUMZDWPMXGQNBG-LURJTMIESA-N
