tert-butyl N-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]carbamate

• ChemBase ID: 266067
• Molecular Formular: C13H15ClF3NO2
• Molecular Mass: 309.7119096
• Monoisotopic Mass: 309.07434107
• SMILES: C(c1cc(NC(=O)OC(C)(C)C)cc(c1)CCl)(F)(F)F
• Canonical SMILES: ClCc1cc(NC(=O)OC(C)(C)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C13H15ClF3NO2/c1-12(2,3)20-11(19)18-10-5-8(7-14)4-9(6-10)13(15,16)17/h4-6H,7H2,1-3H3,(H,18,19)
• InChIKey: YXCWIXZTHGEEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]carbamate
• Synonyms: tert-butyl N-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]carbamate

Database IDs

• MDL Number: MFCD15209579
• PubChem SID: 164321977
• PubChem CID: 47002578

CALCULATED PROPERTIES

• Acid pKa: 12.880449
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3492975
• LogD (pH = 7.4): 4.349296
• Log P: 4.3492975
• Molar Refractivity: 72.1908 cm^3
• Polarizability: 26.337578 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 4.661

Product Information

• Purity: 95%