2-(pentafluoroethyl)-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 246248
• Molecular Formular: C9H6F5N3
• Molecular Mass: 251.156056
• Monoisotopic Mass: 251.04818831
• SMILES: c1(C(C(F)(F)F)(F)F)nc2c([nH]1)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C9H6F5N3/c10-8(11,9(12,13)14)7-16-5-2-1-4(15)3-6(5)17-7/h1-3H,15H2,(H,16,17)
• InChIKey: HYOGLAFXVRSKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentafluoroethyl)-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-(pentafluoroethyl)-1H-1,3-benzodiazol-5-amine
• Synonyms: 2-(pentafluoroethyl)-1H-1,3-benzodiazol-5-amine

Database IDs

• MDL Number: MFCD11619463
• PubChem SID: 164302158
• PubChem CID: 43248577

CALCULATED PROPERTIES

• Acid pKa: 10.839809
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2619827
• LogD (pH = 7.4): 2.384639
• Log P: 2.386614
• Molar Refractivity: 49.7878 cm^3
• Polarizability: 18.516518 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.291

Product Information

• Purity: 95%