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

• ChemBase ID: 264157
• Molecular Formular: C10H12F3N
• Molecular Mass: 203.2041896
• Monoisotopic Mass: 203.09218405
• SMILES: C(c1cc(ccc1)CCCN)(F)(F)F
• Canonical SMILES: NCCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H12F3N/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7H,2,4,6,14H2
• InChIKey: JMTLMFBJIQWJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104774-87-0
• MDL Number: MFCD06213071
• PubChem SID: 164320067
• PubChem CID: 19797640

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.30989686
• LogD (pH = 7.4): 0.21256025
• Log P: 2.7100925
• Molar Refractivity: 49.8611 cm^3
• Polarizability: 18.339834 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.695

Product Information

• Purity: 95%; 98%