4-[3-(dimethylamino)phenoxy]-3-fluoroaniline

• ChemBase ID: 20451
• Molecular Formular: C14H15FN2O
• Molecular Mass: 246.2801032
• Monoisotopic Mass: 246.11684133
• SMILES: c1(c(cc(N)cc1)F)Oc1cc(N(C)C)ccc1
• Canonical SMILES: Nc1ccc(c(c1)F)Oc1cccc(c1)N(C)C
• InChI: InChI=1S/C14H15FN2O/c1-17(2)11-4-3-5-12(9-11)18-14-7-6-10(16)8-13(14)15/h3-9H,16H2,1-2H3
• InChIKey: ICGQKXGUHILDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)phenoxy]-3-fluoroaniline
• IUPAC Traditional name: 4-[3-(dimethylamino)phenoxy]-3-fluoroaniline
• Synonyms: N-[3-(4-Amino-2-fluorophenoxy)phenyl]-N,N-dimethylamine

Database IDs

• MDL Number: MFCD08686804
• PubChem SID: 160983758
• PubChem CID: 19627229

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8851972
• LogD (pH = 7.4): 2.895224
• Log P: 2.8953528
• Molar Refractivity: 71.6442 cm^3
• Polarizability: 26.268314 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false