2-(aminomethyl)-5-fluoroaniline

• ChemBase ID: 804717
• Molecular Formular: C7H9FN2
• Molecular Mass: 140.1581632
• Monoisotopic Mass: 140.07497652
• SMILES: Nc1c(ccc(c1)F)CN
• Canonical SMILES: NCc1ccc(cc1N)F
• InChI: InChI=1S/C7H9FN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,4,9-10H2
• InChIKey: MNTHXTVSTMCXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-5-fluoroaniline
• IUPAC Traditional name: 2-(aminomethyl)-5-fluoroaniline
• Synonyms: 2-(AMINOMETHYL)-5-FLUOROANILINE

Database IDs

• CAS Number: 733736-89-5

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4980593
• LogD (pH = 7.4): -1.2013538
• Log P: 0.41279024
• Molar Refractivity: 39.4482 cm^3
• Polarizability: 14.490974 Å^3
• Polar Surface Area: 52.04 Å^2

PROPERTIES

Product Information

• Purity: 98%