3-(3-fluorophenyl)aniline

• ChemBase ID: 16904
• Molecular Formular: C12H10FN
• Molecular Mass: 187.2129032
• Monoisotopic Mass: 187.07972755
• SMILES: c1(c2cc(ccc2)F)cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C12H10FN/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H,14H2
• InChIKey: CGGCBTFQZVWVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)aniline
• IUPAC Traditional name: 3-(3-fluorophenyl)aniline
• Synonyms: (3'-fluorobiphenyl-3-yl)amine; 3'-Fluoro-biphenyl-3-ylamine

Database IDs

• CAS Number: 400751-05-5
• MDL Number: MFCD03424673
• PubChem SID: 160980211
• PubChem CID: 2782679

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9206545
• LogD (pH = 7.4): 2.9340734
• Log P: 2.9342473
• Molar Refractivity: 56.111 cm^3
• Polarizability: 22.097689 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false