[3-(trifluoromethyl)adamantan-1-yl]methanamine hydrochloride

• ChemBase ID: 242701
• Molecular Formular: C12H19ClF3N
• Molecular Mass: 269.7341696
• Monoisotopic Mass: 269.11581195
• SMILES: C12(C(F)(F)F)CC3(CC(C1)CC(C2)C3)CN.Cl
• Canonical SMILES: NCC12CC3CC(C1)CC(C2)(C3)C(F)(F)F.Cl
• InChI: InChI=1S/C12H18F3N.ClH/c13-12(14,15)11-4-8-1-9(5-11)3-10(2-8,6-11)7-16;/h8-9H,1-7,16H2;1H
• InChIKey: FQJJGPQHZGLHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)adamantan-1-yl]methanamine hydrochloride
• IUPAC Traditional name: [3-(trifluoromethyl)adamantan-1-yl]methanamine hydrochloride
• Synonyms: [3-(trifluoromethyl)adamantan-1-yl]methanamine hydrochloride

Database IDs

• PubChem SID: 164298611
• PubChem CID: 71757069

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.55010086
• LogD (pH = 7.4): 0.0724854
• Log P: 2.464905
• Molar Refractivity: 55.5109 cm^3
• Polarizability: 21.41601 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.407

Product Information

• Purity: 95%