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

• ChemBase ID: 264732
• Molecular Formular: C11H10F3N5O2
• Molecular Mass: 301.2246096
• Monoisotopic Mass: 301.07865925
• SMILES: c1(n(nnn1)C)c1cc(NC(=O)OCC(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnnn1C)OCC(F)(F)F
• InChI: InChI=1S/C11H10F3N5O2/c1-19-9(16-17-18-19)7-3-2-4-8(5-7)15-10(20)21-6-11(12,13)14/h2-5H,6H2,1H3,(H,15,20)
• InChIKey: UOTUPLFLAZFGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705623
• PubChem SID: 164320642
• PubChem CID: 47002269

CALCULATED PROPERTIES

• Acid pKa: 12.887293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1895795
• LogD (pH = 7.4): 2.1895783
• Log P: 2.1895797
• Molar Refractivity: 90.5729 cm^3
• Polarizability: 24.386013 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 2.273

Product Information

• Purity: 95%