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

• ChemBase ID: 96867
• Molecular Formular: C10H12F3N
• Molecular Mass: 203.2041896
• Monoisotopic Mass: 203.09218405
• SMILES: NC(c1cccc(c1)C(F)(F)F)CC
• Canonical SMILES: CCC(c1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C10H12F3N/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6,9H,2,14H2,1H3
• InChIKey: ZZTDGFLVDISOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]propan-1-amine
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]propan-1-amine
• Synonyms: 1-[3-(Trifluoromethyl)phenyl]propan-1-amine; 1-[3-(Trifluoromethyl)phenyl]propylamine

Database IDs

• CAS Number: 473732-59-1
• MDL Number: MFCD07784289
• PubChem SID: 162083511
• PubChem CID: 19595567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.08584508
• LogD (pH = 7.4): 0.7220925
• Log P: 2.91596
• Molar Refractivity: 49.4479 cm^3
• Polarizability: 18.406729 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful