4-[4-(dimethylamino)phenyl]-2-fluoroaniline

• ChemBase ID: 19414
• Molecular Formular: C14H15FN2
• Molecular Mass: 230.2807032
• Monoisotopic Mass: 230.12192671
• SMILES: c1(cc(c(cc1)N)F)c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)c1ccc(c(c1)F)N)C
• InChI: InChI=1S/C14H15FN2/c1-17(2)12-6-3-10(4-7-12)11-5-8-14(16)13(15)9-11/h3-9H,16H2,1-2H3
• InChIKey: CBKADCQJYIQHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(dimethylamino)phenyl]-2-fluoroaniline
• IUPAC Traditional name: 4-[4-(dimethylamino)phenyl]-2-fluoroaniline
• Synonyms: N-(4'-Amino-3'-fluoro[1,1'-biphenyl]-4-yl)-N,N-dimethylamine

Database IDs

• MDL Number: MFCD08686795
• PubChem SID: 160982721
• PubChem CID: 26188950

CALCULATED PROPERTIES

• Acid pKa: 19.20015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.948053
• LogD (pH = 7.4): 3.0409687
• Log P: 3.042291
• Molar Refractivity: 70.5396 cm^3
• Polarizability: 26.900742 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false