3-amino-5-fluoro-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 267885
• Molecular Formular: C10H10F4N2O
• Molecular Mass: 250.1928128
• Monoisotopic Mass: 250.07292583
• SMILES: c1(C(=O)NCC(F)(F)F)cc(c(c(c1)F)C)N
• Canonical SMILES: O=C(c1cc(N)c(c(c1)F)C)NCC(F)(F)F
• InChI: InChI=1S/C10H10F4N2O/c1-5-7(11)2-6(3-8(5)15)9(17)16-4-10(12,13)14/h2-3H,4,15H2,1H3,(H,16,17)
• InChIKey: KEPNWCRUTDFWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-fluoro-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 3-amino-5-fluoro-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 3-amino-5-fluoro-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

Database IDs

• MDL Number: MFCD12538887
• PubChem SID: 164323795
• PubChem CID: 47003146

CALCULATED PROPERTIES

• Acid pKa: 14.646164
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8297402
• LogD (pH = 7.4): 1.8298542
• Log P: 1.8298558
• Molar Refractivity: 55.4412 cm^3
• Polarizability: 19.058416 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.497

Product Information

• Purity: 95%