{1-[3-(trifluoromethyl)phenyl]-1H-1,2,3,4-tetrazol-5-yl}methanamine

• ChemBase ID: 117008
• Molecular Formular: C9H8F3N5
• Molecular Mass: 243.1885296
• Monoisotopic Mass: 243.07317994
• SMILES: n1(c(nnn1)CN)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: NCc1nnnn1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8F3N5/c10-9(11,12)6-2-1-3-7(4-6)17-8(5-13)14-15-16-17/h1-4H,5,13H2
• InChIKey: YVBCSXPOQKFNAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(trifluoromethyl)phenyl]-1H-1,2,3,4-tetrazol-5-yl}methanamine
• IUPAC Traditional name: {1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrazol-5-yl}methanamine
• Synonyms: ({1-[3-(trifluoromethyl)phenyl]-1H-tetrazol-5-yl}methyl)amine hydrocloride

Database IDs

• PubChem SID: 162107092
• PubChem CID: 52373966

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0588908
• LogD (pH = 7.4): 0.6094218
• Log P: 1.0874535
• Molar Refractivity: 56.767 cm^3
• Polarizability: 20.224163 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.57476

Product Information

• Purity: 95%
• Salt Data: HCl