5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 70708
• Molecular Formular: C10H11ClF3N
• Molecular Mass: 237.6492496
• Monoisotopic Mass: 237.0532117
• SMILES: N1CCCc2c(cccc12)C(F)(F)F.Cl
• Canonical SMILES: FC(c1cccc2c1CCCN2)(F)F.Cl
• InChI: InChI=1S/C10H10F3N.ClH/c11-10(12,13)8-4-1-5-9-7(8)3-2-6-14-9;/h1,4-5,14H,2-3,6H2;1H
• InChIKey: ZMLUGKOFBXISKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline hydrochloride
• Synonyms: 5-Trifluoromethyl-1,2,3,4-tetrahydroquinoline hydrochloride; 5-(TrifluoroMethyl)-1,2,3,4-tetrahydroquinoline hydrochloride

Database IDs

• CAS Number: 1260683-15-5
• MDL Number: MFCD09026778
• PubChem SID: 162036421
• PubChem CID: 56965770

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7652717
• LogD (pH = 7.4): 2.80776
• Log P: 2.8083296
• Molar Refractivity: 50.1361 cm^3
• Polarizability: 17.294422 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%