2-chloro-N-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)benzamide

• ChemBase ID: 838942
• Molecular Formular: C13H13ClF3NO2
• Molecular Mass: 307.6960296
• Monoisotopic Mass: 307.058691
• SMILES: c1(C(=O)NCC2(COC2)C)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NCC1(C)COC1
• InChI: InChI=1S/C13H13ClF3NO2/c1-12(6-20-7-12)5-18-11(19)9-4-8(13(15,16)17)2-3-10(9)14/h2-4H,5-7H2,1H3,(H,18,19)
• InChIKey: URAZPOPNMBSGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2-chloro-N-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)benzamide
• Synonyms: 2-chloro-N-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.233579
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7519205
• LogD (pH = 7.4): 2.75192
• Log P: 2.7519207
• Molar Refractivity: 68.9932 cm^3
• Polarizability: 25.528769 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.27
• LOG S: -3.38
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4