3-fluoro-5-(trichloromethyl)aniline

• ChemBase ID: 180263
• Molecular Formular: C7H5Cl3FN
• Molecular Mass: 228.4787032
• Monoisotopic Mass: 226.94716043
• SMILES: C(c1cc(cc(c1)F)N)(Cl)(Cl)Cl
• Canonical SMILES: Nc1cc(F)cc(c1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C7H5Cl3FN/c8-7(9,10)4-1-5(11)3-6(12)2-4/h1-3H,12H2
• InChIKey: YYNYSIMQVRUCAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-(trichloromethyl)aniline
• IUPAC Traditional name: 3-fluoro-5-(trichloromethyl)aniline
• Synonyms: 3-fluoro-5-trichloromethylaniline

Database IDs

• PubChem SID: 164236173
• PubChem CID: 56972247

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7845643
• LogD (pH = 7.4): 2.7849255
• Log P: 2.78493
• Molar Refractivity: 51.4529 cm^3
• Polarizability: 18.712435 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true