2,2,2-trifluoroethyl N-(isoquinolin-5-yl)carbamate

• ChemBase ID: 263254
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: C(=O)(Nc1c2c(cncc2)ccc1)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cccc2c1ccnc2)OCC(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2/c13-12(14,15)7-19-11(18)17-10-3-1-2-8-6-16-5-4-9(8)10/h1-6H,7H2,(H,17,18)
• InChIKey: ADAHYTGBQZUPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(isoquinolin-5-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(isoquinolin-5-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(isoquinolin-5-yl)carbamate

Database IDs

• MDL Number: MFCD12650265
• PubChem SID: 164319164
• PubChem CID: 43235124

CALCULATED PROPERTIES

• Acid pKa: 12.710676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5041647
• LogD (pH = 7.4): 2.5564265
• Log P: 2.557148
• Molar Refractivity: 62.288 cm^3
• Polarizability: 23.633312 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.587

Product Information

• Purity: 95%