2,2,2-trifluoroethyl N-(naphthalen-1-yl)carbamate

• ChemBase ID: 253258
• Molecular Formular: C13H10F3NO2
• Molecular Mass: 269.2192096
• Monoisotopic Mass: 269.06636323
• SMILES: C(=O)(Nc1c2c(ccc1)cccc2)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)OCC(F)(F)F
• InChI: InChI=1S/C13H10F3NO2/c14-13(15,16)8-19-12(18)17-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,17,18)
• InChIKey: PMOZNNRVDHIFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(naphthalen-1-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(naphthalen-1-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 1-naphthylcarbamate

Database IDs

• CAS Number: 363-21-3
• MDL Number: MFCD00430768
• PubChem SID: 164309168
• PubChem CID: 681742

CALCULATED PROPERTIES

• Acid pKa: 12.700218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7748203
• LogD (pH = 7.4): 3.7748182
• Log P: 3.7748203
• Molar Refractivity: 64.4449 cm^3
• Polarizability: 24.453127 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 4.073

Product Information

• Purity: 95%