6-fluoro-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 246028
• Molecular Formular: C11H15ClFN
• Molecular Mass: 215.6949032
• Monoisotopic Mass: 215.08770539
• SMILES: c12c(C(NC(C1)C)C)ccc(c2)F.Cl
• Canonical SMILES: CC1NC(C)c2c(C1)cc(cc2)F.Cl
• InChI: InChI=1S/C11H14FN.ClH/c1-7-5-9-6-10(12)3-4-11(9)8(2)13-7;/h3-4,6-8,13H,5H2,1-2H3;1H
• InChIKey: REAVIWDGEIJKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 6-fluoro-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 6-fluoro-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD23144202
• PubChem SID: 164301938
• PubChem CID: 71757860

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5920907
• LogD (pH = 7.4): 0.6460769
• Log P: 2.5473351
• Molar Refractivity: 51.6696 cm^3
• Polarizability: 19.89786 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 2.776

Product Information

• Purity: 95%