4-(aminomethyl)-2-fluoroaniline

• ChemBase ID: 804722
• Molecular Formular: C7H9FN2
• Molecular Mass: 140.1581632
• Monoisotopic Mass: 140.07497652
• SMILES: Nc1c(cc(cc1)CN)F
• Canonical SMILES: NCc1ccc(c(c1)F)N
• InChI: InChI=1S/C7H9FN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,4,9-10H2
• InChIKey: YSXWSLITLDXLCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-2-fluoroaniline
• IUPAC Traditional name: 4-(aminomethyl)-2-fluoroaniline
• Synonyms: 4-(AMINOMETHYL)-2-FLUOROANILINE

Database IDs

• CAS Number: 865879-00-1

CALCULATED PROPERTIES

• Acid pKa: 19.175465
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.571609
• LogD (pH = 7.4): -1.6038079
• Log P: 0.41279024
• Molar Refractivity: 39.4482 cm^3
• Polarizability: 14.491837 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%