2,2,2-trifluoroethyl N-(3-cyanophenyl)carbamate

• ChemBase ID: 258282
• Molecular Formular: C10H7F3N2O2
• Molecular Mass: 244.1699896
• Monoisotopic Mass: 244.04596213
• SMILES: C(COC(=O)Nc1cc(C#N)ccc1)(F)(F)F
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C10H7F3N2O2/c11-10(12,13)6-17-9(16)15-8-3-1-2-7(4-8)5-14/h1-4H,6H2,(H,15,16)
• InChIKey: QWFWONUFJZFQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3-cyanophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3-cyanophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 3-cyanophenylcarbamate

Database IDs

• MDL Number: MFCD11099795
• PubChem SID: 164314192
• PubChem CID: 39870483

CALCULATED PROPERTIES

• Acid pKa: 12.861504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6414397
• LogD (pH = 7.4): 2.6414382
• Log P: 2.6414397
• Molar Refractivity: 53.7163 cm^3
• Polarizability: 19.102892 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.82

Product Information

• Purity: 95%