1-(3-fluorophenyl)propan-1-amine

• ChemBase ID: 96862
• Molecular Formular: C9H12FN
• Molecular Mass: 153.1966832
• Monoisotopic Mass: 153.09537761
• SMILES: Fc1cc(ccc1)C(N)CC
• Canonical SMILES: CCC(c1cccc(c1)F)N
• InChI: InChI=1S/C9H12FN/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9H,2,11H2,1H3
• InChIKey: LJVGBCCRQCRIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)propan-1-amine
• IUPAC Traditional name: 1-(3-fluorophenyl)propan-1-amine
• Synonyms: 1-(3-Fluorophenyl)propylamine; alpha-Ethyl-3-fluorobenzylamine

Database IDs

• CAS Number: 473732-57-9
• MDL Number: MFCD07784284
• PubChem SID: 162083506
• PubChem CID: 22708364

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8170903
• LogD (pH = 7.4): 0.032372177
• Log P: 2.1808136
• Molar Refractivity: 43.6906 cm^3
• Polarizability: 17.022009 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 85°C

Safety Information

• Storage Warning: Harmful/Irritant