1-(2-fluorophenyl)propan-1-amine

• ChemBase ID: 98619
• Molecular Formular: C9H12FN
• Molecular Mass: 153.1966832
• Monoisotopic Mass: 153.09537761
• SMILES: Fc1ccccc1C(N)CC
• Canonical SMILES: CCC(c1ccccc1F)N
• InChI: InChI=1S/C9H12FN/c1-2-9(11)7-5-3-4-6-8(7)10/h3-6,9H,2,11H2,1H3
• InChIKey: CQTLDYYIWIOAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)propan-1-amine
• IUPAC Traditional name: 1-(2-fluorophenyl)propan-1-amine
• Synonyms: 1-(2-Fluorophenyl)propan-1-amine; 1-(2-Fluorophenyl)propylamine 97%

Database IDs

• CAS Number: 473249-01-3
• PubChem SID: 162085015
• PubChem CID: 18439474

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7845932
• LogD (pH = 7.4): 0.30118796
• Log P: 2.1808136
• Molar Refractivity: 43.6906 cm^3
• Polarizability: 17.021866 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant