3-[4-(trifluoromethyl)phenyl]propan-1-amine

• ChemBase ID: 808733
• Molecular Formular: C10H12F3N
• Molecular Mass: 203.2041896
• Monoisotopic Mass: 203.09218405
• SMILES: NCCCc1ccc(cc1)C(F)(F)F
• Canonical SMILES: NCCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H12F3N/c11-10(12,13)9-5-3-8(4-6-9)2-1-7-14/h3-6H,1-2,7,14H2
• InChIKey: OHYSYTVKICEPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]propan-1-amine
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]propan-1-amine
• Synonyms: 3-(4-TRIFLUOROMETHYL-PHENYL)-PROPYLAMINE

Database IDs

• CAS Number: 101488-60-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.30989686
• LogD (pH = 7.4): 0.21256022
• Log P: 2.7100925
• Molar Refractivity: 49.8611 cm^3
• Polarizability: 18.339733 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%