1-(furan-2-ylmethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 114752
• Molecular Formular: C13H10F3N3O
• Molecular Mass: 281.2332096
• Monoisotopic Mass: 281.07759662
• SMILES: n1(c(nc2c1ccc(C(F)(F)F)c2)N)Cc1occc1
• Canonical SMILES: Nc1nc2c(n1Cc1ccco1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C13H10F3N3O/c14-13(15,16)8-3-4-11-10(6-8)18-12(17)19(11)7-9-2-1-5-20-9/h1-6H,7H2,(H2,17,18)
• InChIKey: QYVPLFHAOLRMBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzodiazol-2-amine
• Synonyms: 1-(2-Furylmethyl)-5-(trifluoromethyl)-1H-benzimidazol-2-amine

Database IDs

• MDL Number: MFCD08246113
• PubChem SID: 162099706
• PubChem CID: 16227113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6404201
• LogD (pH = 7.4): 2.574154
• Log P: 3.0010724
• Molar Refractivity: 67.0161 cm^3
• Polarizability: 25.076878 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.49776
• Hydrophobicity(logP): 3.201

Product Information

• Purity: 95%; 95+%