[3-(3,4-difluorophenyl)propyl](methyl)amine

• ChemBase ID: 808776
• Molecular Formular: C10H13F2N
• Molecular Mass: 185.2137264
• Monoisotopic Mass: 185.10160586
• SMILES: N(C)CCCc1cc(c(cc1)F)F
• Canonical SMILES: CNCCCc1ccc(c(c1)F)F
• InChI: InChI=1S/C10H13F2N/c1-13-6-2-3-8-4-5-9(11)10(12)7-8/h4-5,7,13H,2-3,6H2,1H3
• InChIKey: ZNCRZHNZPPEEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,4-difluorophenyl)propyl](methyl)amine
• IUPAC Traditional name: [3-(3,4-difluorophenyl)propyl](methyl)amine
• Synonyms: [3-(3,4-DIFLUORO-PHENYL)-PROPYL]-METHYL-AMINE

Database IDs

• CAS Number: 459872-41-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6786464
• LogD (pH = 7.4): -0.15549378
• Log P: 2.5502284
• Molar Refractivity: 49.0948 cm^3
• Polarizability: 18.47791 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%