(4-fluoro-3,5-dimethylphenyl)methanamine

• ChemBase ID: 236918
• Molecular Formular: C9H12FN
• Molecular Mass: 153.1966832
• Monoisotopic Mass: 153.09537761
• SMILES: c1(c(cc(cc1C)CN)C)F
• Canonical SMILES: NCc1cc(C)c(c(c1)C)F
• InChI: InChI=1S/C9H12FN/c1-6-3-8(5-11)4-7(2)9(6)10/h3-4H,5,11H2,1-2H3
• InChIKey: IGAHVYZLAGKTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-3,5-dimethylphenyl)methanamine
• IUPAC Traditional name: (4-fluoro-3,5-dimethylphenyl)methanamine
• Synonyms: (4-fluoro-3,5-dimethylphenyl)methanamine

Database IDs

• MDL Number: MFCD21187163
• PubChem SID: 164292828
• PubChem CID: 65299283

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7239651
• LogD (pH = 7.4): 0.1763313
• Log P: 2.268559
• Molar Refractivity: 44.8302 cm^3
• Polarizability: 16.871162 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.235

Product Information

• Purity: 95%