[5-methyl-2-(propan-2-ylidene)cyclohexylidene]amino 2,6-difluorobenzoate

• ChemBase ID: 95432
• Molecular Formular: C17H19F2NO2
• Molecular Mass: 307.3350664
• Monoisotopic Mass: 307.13838529
• SMILES: N(=C\1/C(=C(C)C)CCC(C1)C)\OC(=O)c1c(cccc1F)F
• Canonical SMILES: CC1CCC(=C(C)C)/C(=N/OC(=O)c2c(F)cccc2F)/C1
• InChI: InChI=1S/C17H19F2NO2/c1-10(2)12-8-7-11(3)9-15(12)20-22-17(21)16-13(18)5-4-6-14(16)19/h4-6,11H,7-9H2,1-3H3
• InChIKey: XQRHDRXMVNCQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-methyl-2-(propan-2-ylidene)cyclohexylidene]amino 2,6-difluorobenzoate
• IUPAC Traditional name: [5-methyl-2-(propan-2-ylidene)cyclohexylidene]amino 2,6-difluorobenzoate
• Synonyms: 1,3-difluoro-2-[({[5-methyl-2-(1-methylethylidene)cyclohexylidene]amino}oxy)carbonyl]benzene

Database IDs

• MDL Number: MFCD00102139
• PubChem SID: 162082081
• PubChem CID: 6374491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3484535
• LogD (pH = 7.4): 5.3484683
• Log P: 5.3484683
• Molar Refractivity: 81.2059 cm^3
• Polarizability: 30.447504 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false