N-[(3-fluorophenyl)methyl]-3,4-dimethylaniline

• ChemBase ID: 299879
• Molecular Formular: C15H16FN
• Molecular Mass: 229.2926432
• Monoisotopic Mass: 229.12667774
• SMILES: Cc1ccc(cc1C)NCc1cccc(c1)F
• Canonical SMILES: Fc1cccc(c1)CNc1ccc(c(c1)C)C
• InChI: InChI=1S/C15H16FN/c1-11-6-7-15(8-12(11)2)17-10-13-4-3-5-14(16)9-13/h3-9,17H,10H2,1-2H3
• InChIKey: DJRTUQJJFMHJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-3,4-dimethylaniline
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-3,4-dimethylaniline
• Synonyms: N-(3,4-Dimethylphenyl)-3-fluorobenzylamine; N-(3-Fluorobenzyl)-3,4-dimethylaniline

Database IDs

• CAS Number: 1019612-14-6
• MDL Number: MFCD11144364
• PubChem SID: 180685410
• PubChem CID: 28455507

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3030124
• LogD (pH = 7.4): 4.3395553
• Log P: 4.3400416
• Molar Refractivity: 71.1632 cm^3
• Polarizability: 26.08392 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 27-36-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%