(Z)-[(2,4-difluorophenyl)(piperidin-4-yl)methylidene]amino acetate

• ChemBase ID: 293828
• Molecular Formular: C14H16F2N2O2
• Molecular Mass: 282.2858464
• Monoisotopic Mass: 282.1179842
• SMILES: Fc1ccc(/C(=N\OC(=O)C)/C2CCNCC2)c(F)c1
• Canonical SMILES: CC(=O)O/N=C(\c1ccc(cc1F)F)/C1CCNCC1
• InChI: InChI=1S/C14H16F2N2O2/c1-9(19)20-18-14(10-4-6-17-7-5-10)12-3-2-11(15)8-13(12)16/h2-3,8,10,17H,4-7H2,1H3/b18-14-
• InChIKey: WCXWCTJJYPQSJB-JXAWBTAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-[(2,4-difluorophenyl)(piperidin-4-yl)methylidene]amino acetate
• IUPAC Traditional name: (Z)-[(2,4-difluorophenyl)(piperidin-4-yl)methylidene]amino acetate
• Synonyms: (Z)-(2,4-Difluorophenyl)(piperidin-4-yl)methanone O-acetyl oxime

Database IDs

• CAS Number: 691007-06-4
• MDL Number: MFCD10566385
• PubChem SID: 180679359
• PubChem CID: 71307010

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1597697
• LogD (pH = 7.4): -0.7150035
• Log P: 2.0722477
• Molar Refractivity: 70.2984 cm^3
• Polarizability: 26.761803 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%