1-(piperidin-4-yl)-5-(trifluoromethyl)-1H-1,2,3-benzotriazole hydrochloride

• ChemBase ID: 97661
• Molecular Formular: C12H14ClF3N4
• Molecular Mass: 306.7145696
• Monoisotopic Mass: 306.08590881
• SMILES: n1nc2c(ccc(c2)C(F)(F)F)n1C1CCNCC1.Cl
• Canonical SMILES: FC(c1ccc2c(c1)nnn2C1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C12H13F3N4.ClH/c13-12(14,15)8-1-2-11-10(7-8)17-18-19(11)9-3-5-16-6-4-9;/h1-2,7,9,16H,3-6H2;1H
• InChIKey: OBGFRHXXUYUYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)-5-(trifluoromethyl)-1H-1,2,3-benzotriazole hydrochloride
• IUPAC Traditional name: 1-(piperidin-4-yl)-5-(trifluoromethyl)-1,2,3-benzotriazole hydrochloride
• Synonyms: 1-piperidin-4-yl-5-(trifluoromethyl)-1H-1,2,3-benzotriazole hydrochloride hydrate; 4-[5-(Trifluoromethyl)benzotriazol-1-yl]piperidine hydrochloride 95+%

Database IDs

• CAS Number: 306935-37-5
• MDL Number: MFCD01566553
• PubChem SID: 162084246
• PubChem CID: 2780683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2777398
• LogD (pH = 7.4): -0.6618148
• Log P: 1.9465649
• Molar Refractivity: 75.4042 cm^3
• Polarizability: 24.738773 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259-262°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%