5-iodo-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 64936
• Molecular Formular: C10H10ClF3IN
• Molecular Mass: 363.5457796
• Monoisotopic Mass: 362.94985967
• SMILES: c1c(cc(c2c1CNCC2)I)C(F)(F)F.Cl
• Canonical SMILES: Ic1cc(cc2c1CCNC2)C(F)(F)F.Cl
• InChI: InChI=1S/C10H9F3IN.ClH/c11-10(12,13)7-3-6-5-15-2-1-8(6)9(14)4-7;/h3-4,15H,1-2,5H2;1H
• InChIKey: BVAKPJYFEIMXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 5-iodo-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 7-(Trifluoromethyl)-1,2,3,4-tetrahydro-5-iodoisoquinoline hydrochloride

Database IDs

• CAS Number: 1187830-65-4
• MDL Number: MFCD11846196
• PubChem SID: 162030675
• PubChem CID: 56924309

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.31522202
• LogD (pH = 7.4): 1.7447845
• Log P: 3.378276
• Molar Refractivity: 61.9518 cm^3
• Polarizability: 23.100103 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%