2,2,2-trifluoroethyl N-[3-(1-cyclopropyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]carbamate

• ChemBase ID: 264735
• Molecular Formular: C13H12F3N5O2
• Molecular Mass: 327.2618896
• Monoisotopic Mass: 327.09430931
• SMILES: n1(c(nnn1)c1cc(NC(=O)OCC(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnnn1C1CC1)OCC(F)(F)F
• InChI: InChI=1S/C13H12F3N5O2/c14-13(15,16)7-23-12(22)17-9-3-1-2-8(6-9)11-18-19-20-21(11)10-4-5-10/h1-3,6,10H,4-5,7H2,(H,17,22)
• InChIKey: YTHDKUGMNYOWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3-(1-cyclopropyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3-(1-cyclopropyl-1,2,3,4-tetrazol-5-yl)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[3-(1-cyclopropyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]carbamate

Database IDs

• MDL Number: MFCD14705625
• PubChem SID: 164320645
• PubChem CID: 47002272

CALCULATED PROPERTIES

• Acid pKa: 12.887092
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6551442
• LogD (pH = 7.4): 2.6551428
• Log P: 2.6551442
• Molar Refractivity: 97.7841 cm^3
• Polarizability: 27.292465 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.857

Product Information

• Purity: 95%