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

• ChemBase ID: 263489
• Molecular Formular: C11H10F3N5O2
• Molecular Mass: 301.2246096
• Monoisotopic Mass: 301.07865925
• SMILES: n1(nnnc1)c1cc(NC(=O)OCC(F)(F)F)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)n1cnnn1)OCC(F)(F)F
• InChI: InChI=1S/C11H10F3N5O2/c1-7-2-3-8(19-6-15-17-18-19)4-9(7)16-10(20)21-5-11(12,13)14/h2-4,6H,5H2,1H3,(H,16,20)
• InChIKey: PUFZHIBSZNPRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18140508
• PubChem SID: 164319399
• PubChem CID: 47071609

CALCULATED PROPERTIES

• Acid pKa: 12.961873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3361893
• LogD (pH = 7.4): 2.336188
• Log P: 2.3361893
• Molar Refractivity: 69.9708 cm^3
• Polarizability: 24.38332 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.896

Product Information

• Purity: 95%