(2-{[4-(trifluoromethoxy)phenyl]formamido}ethoxy)phosphonic acid

• ChemBase ID: 5381
• Molecular Formular: C10H11F3NO6P
• Molecular Mass: 329.1664106
• Monoisotopic Mass: 329.02760837
• SMILES: c1(ccc(cc1)C(=O)NCCOP(=O)(O)O)OC(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)OC(F)(F)F)NCCOP(=O)(O)O
• InChI: InChI=1S/C10H11F3NO6P/c11-10(12,13)20-8-3-1-7(2-4-8)9(15)14-5-6-19-21(16,17)18/h1-4H,5-6H2,(H,14,15)(H2,16,17,18)
• InChIKey: YAHFSBJEYPSDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[4-(trifluoromethoxy)phenyl]formamido}ethoxy)phosphonic acid
• IUPAC Traditional name: 2-{[4-(trifluoromethoxy)phenyl]formamido}ethoxyphosphonic acid
• Synonyms: 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE

Database IDs

• PubChem SID: 99444216; 160968810
• PubChem CID: 16122525

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5367565
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7366051
• LogD (pH = 7.4): -1.5984478
• Log P: 1.6650057
• Molar Refractivity: 60.2686 cm^3
• Polarizability: 24.207462 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.02
• LOG S: -3.34
• Solubility (Water): 1.52e-01 g/l

DETAILS

DrugBank - DB07745

Drug information: experimental