4-(aminomethyl)-3-fluoroaniline

• ChemBase ID: 804723
• Molecular Formular: C7H9FN2
• Molecular Mass: 140.1581632
• Monoisotopic Mass: 140.07497652
• SMILES: Nc1cc(c(cc1)CN)F
• Canonical SMILES: NCc1ccc(cc1F)N
• InChI: InChI=1S/C7H9FN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,4,9-10H2
• InChIKey: BKWCMHZDPKBMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-3-fluoroaniline
• IUPAC Traditional name: 4-(aminomethyl)-3-fluoroaniline
• Synonyms: 4-(AMINOMETHYL)-3-FLUOROANILINE

Database IDs

• CAS Number: 900174-91-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.525351
• LogD (pH = 7.4): -1.3119391
• Log P: 0.41279024
• Molar Refractivity: 39.4482 cm^3
• Polarizability: 14.49056 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%