1-[2-(trifluoromethyl)phenyl]propan-1-amine

• ChemBase ID: 94904
• Molecular Formular: C10H12F3N
• Molecular Mass: 203.2041896
• Monoisotopic Mass: 203.09218405
• SMILES: FC(c1c(cccc1)C(CC)N)(F)F
• Canonical SMILES: CCC(c1ccccc1C(F)(F)F)N
• InChI: InChI=1S/C10H12F3N/c1-2-9(14)7-5-3-4-6-8(7)10(11,12)13/h3-6,9H,2,14H2,1H3
• InChIKey: GGMBEWCATHOITK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethyl)phenyl]propan-1-amine
• IUPAC Traditional name: 1-[2-(trifluoromethyl)phenyl]propan-1-amine
• Synonyms: (RS)-alpha-Methyl-2-(trifluoromethyl)benzylamine; (RS)-1-[2-(Trifluoromethyl)phenyl]propylamine 98%

Database IDs

• CAS Number: 473732-54-6
• MDL Number: MFCD07784288
• PubChem SID: 162081558
• PubChem CID: 18439478

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.07392149
• LogD (pH = 7.4): 0.84907866
• Log P: 2.91596
• Molar Refractivity: 49.4479 cm^3
• Polarizability: 18.406736 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant