1-(3,5-difluorophenyl)propan-1-amine

• ChemBase ID: 96863
• Molecular Formular: C9H11F2N
• Molecular Mass: 171.1871464
• Monoisotopic Mass: 171.0859558
• SMILES: Fc1cc(cc(c1)C(N)CC)F
• Canonical SMILES: CCC(c1cc(F)cc(c1)F)N
• InChI: InChI=1S/C9H11F2N/c1-2-9(12)6-3-7(10)5-8(11)4-6/h3-5,9H,2,12H2,1H3
• InChIKey: PFFDHDIEJYLKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)propan-1-amine
• IUPAC Traditional name: 1-(3,5-difluorophenyl)propan-1-amine
• Synonyms: 1-(3,5-Difluorophenyl)propylamine 97%

Database IDs

• CAS Number: 473732-61-5
• PubChem SID: 162083507
• PubChem CID: 18439470

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6595332
• LogD (pH = 7.4): 0.31655577
• Log P: 2.3235157
• Molar Refractivity: 43.907 cm^3
• Polarizability: 16.720642 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful