2,2,2-trifluoroethyl N-(4-hydroxycyclohexyl)carbamate

• ChemBase ID: 262853
• Molecular Formular: C9H14F3NO3
• Molecular Mass: 241.2075696
• Monoisotopic Mass: 241.09257797
• SMILES: C(COC(=O)NC1CCC(CC1)O)(F)(F)F
• Canonical SMILES: OC1CCC(CC1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C9H14F3NO3/c10-9(11,12)5-16-8(15)13-6-1-3-7(14)4-2-6/h6-7,14H,1-5H2,(H,13,15)
• InChIKey: JZCBNRKVGLXJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4-hydroxycyclohexyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-hydroxycyclohexyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(4-hydroxycyclohexyl)carbamate

Database IDs

• MDL Number: MFCD13195895
• PubChem SID: 164318763
• PubChem CID: 45792173

CALCULATED PROPERTIES

• Acid pKa: 11.992872
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1803269
• LogD (pH = 7.4): 1.1803173
• Log P: 1.180327
• Molar Refractivity: 49.12 cm^3
• Polarizability: 18.75113 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.579

Product Information

• Purity: 95%