2-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

• ChemBase ID: 125037
• Molecular Formular: C10H11ClF3NO
• Molecular Mass: 253.6486496
• Monoisotopic Mass: 253.04812632
• SMILES: C(C1Oc2c(C(C1)N)cccc2)(F)(F)F.Cl
• Canonical SMILES: NC1CC(Oc2c1cccc2)C(F)(F)F.Cl
• InChI: InChI=1S/C10H10F3NO.ClH/c11-10(12,13)9-5-7(14)6-3-1-2-4-8(6)15-9;/h1-4,7,9H,5,14H2;1H
• InChIKey: ADFOMJCPAGXPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• IUPAC Traditional name: 2-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• Synonyms: 2-(trifluoromethyl)chroman-4-amine hydrochloride

Database IDs

• PubChem SID: 162219390
• PubChem CID: 56723849

CALCULATED PROPERTIES

• Acid pKa: 19.53473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0333489
• LogD (pH = 7.4): 0.1758292
• Log P: 1.9044082
• Molar Refractivity: 48.6815 cm^3
• Polarizability: 18.481047 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl