4-(aminomethyl)-2-fluoro-N,N-dimethylaniline

• ChemBase ID: 265761
• Molecular Formular: C9H13FN2
• Molecular Mass: 168.2113232
• Monoisotopic Mass: 168.10627665
• SMILES: c1(c(cc(cc1)CN)F)N(C)C
• Canonical SMILES: NCc1ccc(c(c1)F)N(C)C
• InChI: InChI=1S/C9H13FN2/c1-12(2)9-4-3-7(6-11)5-8(9)10/h3-5H,6,11H2,1-2H3
• InChIKey: JROHGZOXNDFQCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-2-fluoro-N,N-dimethylaniline
• IUPAC Traditional name: 4-(aminomethyl)-2-fluoro-N,N-dimethylaniline
• Synonyms: 4-(aminomethyl)-2-fluoro-N,N-dimethylaniline

Database IDs

• MDL Number: MFCD09907412
• PubChem SID: 164321671
• PubChem CID: 22693592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6335559
• LogD (pH = 7.4): -0.65936846
• Log P: 1.34976
• Molar Refractivity: 49.1764 cm^3
• Polarizability: 18.165474 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.573

Product Information

• Purity: 95%