2-(aminomethyl)-4-fluoroaniline

• ChemBase ID: 180077
• Molecular Formular: C7H9FN2
• Molecular Mass: 140.1581632
• Monoisotopic Mass: 140.07497652
• SMILES: NCc1c(ccc(c1)F)N
• Canonical SMILES: NCc1cc(F)ccc1N
• InChI: InChI=1S/C7H9FN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,4,9-10H2
• InChIKey: YXHQROMOUZVGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-4-fluoroaniline
• IUPAC Traditional name: 2-(aminomethyl)-4-fluoroaniline
• Synonyms: 2-Amino-5-fluorobenzyl Amine; 2-(AMINOMETHYL)-4-FLUOROANILINE

Database IDs

• CAS Number: 771572-99-7
• PubChem SID: 164235987
• PubChem CID: 45116710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.465665
• LogD (pH = 7.4): -1.0889404
• Log P: 0.41279024
• Molar Refractivity: 39.4482 cm^3
• Polarizability: 14.4908085 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%