2,2,2-trifluoroethyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate

• ChemBase ID: 281074
• Molecular Formular: C13H14F3NO2
• Molecular Mass: 273.2509696
• Monoisotopic Mass: 273.09766335
• SMILES: C(=O)(Nc1c2c(ccc1)CCCC2)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)OCC(F)(F)F
• InChI: InChI=1S/C13H14F3NO2/c14-13(15,16)8-19-12(18)17-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7H,1-2,4,6,8H2,(H,17,18)
• InChIKey: IJNNYPAZMILNBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 5,6,7,8-tetrahydronaphthalen-1-ylcarbamate

Database IDs

• MDL Number: MFCD11099816
• PubChem SID: 180666605
• PubChem CID: 39871461

CALCULATED PROPERTIES

• Acid pKa: 13.060244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.237598
• LogD (pH = 7.4): 4.237597
• Log P: 4.237598
• Molar Refractivity: 65.4769 cm^3
• Polarizability: 23.590603 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.976

Product Information

• Purity: 95%