1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 262095
• Molecular Formular: C9H5Cl2F3N4
• Molecular Mass: 297.0640096
• Monoisotopic Mass: 295.9843362
• SMILES: n1(c(nnn1)CCl)c1c(C(F)(F)F)cc(cc1)Cl
• Canonical SMILES: ClCc1nnnn1c1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C9H5Cl2F3N4/c10-4-8-15-16-17-18(8)7-2-1-5(11)3-6(7)9(12,13)14/h1-3H,4H2
• InChIKey: CIAVLKCUJUVZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1,2,3,4-tetrazole
• Synonyms: 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD11523870
• PubChem SID: 164318005
• PubChem CID: 43247250

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1529717
• LogD (pH = 7.4): 3.1529717
• Log P: 3.1529717
• Molar Refractivity: 62.9653 cm^3
• Polarizability: 22.65009 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 3.118

Product Information

• Purity: 95%