tert-butyl N-[2-(fluoromethyl)cyclohexyl]carbamate

• ChemBase ID: 240179
• Molecular Formular: C12H22FNO2
• Molecular Mass: 231.3069832
• Monoisotopic Mass: 231.16345717
• SMILES: C(=O)(NC1C(CF)CCCC1)OC(C)(C)C
• Canonical SMILES: FCC1CCCCC1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22FNO2/c1-12(2,3)16-11(15)14-10-7-5-4-6-9(10)8-13/h9-10H,4-8H2,1-3H3,(H,14,15)
• InChIKey: YYDILDUSDSOWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(fluoromethyl)cyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(fluoromethyl)cyclohexyl]carbamate
• Synonyms: tert-butyl N-[2-(fluoromethyl)cyclohexyl]carbamate

Database IDs

• MDL Number: MFCD22392084
• PubChem SID: 164296089
• PubChem CID: 71756487

CALCULATED PROPERTIES

• Acid pKa: 14.654801
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5268517
• LogD (pH = 7.4): 2.5268517
• Log P: 2.5268517
• Molar Refractivity: 60.4154 cm^3
• Polarizability: 23.733217 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.052

Product Information

• Purity: 95%