3-(3,4-difluorophenyl)propan-1-amine

• ChemBase ID: 808742
• Molecular Formular: C9H11F2N
• Molecular Mass: 171.1871464
• Monoisotopic Mass: 171.0859558
• SMILES: NCCCc1cc(c(cc1)F)F
• Canonical SMILES: NCCCc1ccc(c(c1)F)F
• InChI: InChI=1S/C9H11F2N/c10-8-4-3-7(2-1-5-12)6-9(8)11/h3-4,6H,1-2,5,12H2
• InChIKey: RBTIRWQSMUPRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)propan-1-amine
• IUPAC Traditional name: 3-(3,4-difluorophenyl)propan-1-amine
• Synonyms: 3-(3,4-DIFLUORO-PHENYL)-PROPYLAMINE

Database IDs

• CAS Number: 377083-92-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9023415
• LogD (pH = 7.4): -0.37988412
• Log P: 2.117648
• Molar Refractivity: 44.3202 cm^3
• Polarizability: 16.64952 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%