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

• ChemBase ID: 288988
• Molecular Formular: C10H11ClF3NO
• Molecular Mass: 253.6486496
• Monoisotopic Mass: 253.04812632
• SMILES: NC1CCOc2c1ccc(C(F)(F)F)c2.Cl
• Canonical SMILES: NC1CCOc2c1ccc(c2)C(F)(F)F.Cl
• InChI: InChI=1S/C10H10F3NO.ClH/c11-10(12,13)6-1-2-7-8(14)3-4-15-9(7)5-6;/h1-2,5,8H,3-4,14H2;1H
• InChIKey: XHGVNIMNZBUBRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• IUPAC Traditional name: 7-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• Synonyms: 7-(Trifluoromethyl)chroman-4-amine hydrochloride

Database IDs

• CAS Number: 191608-40-9
• MDL Number: MFCD21603626
• PubChem SID: 180674519
• PubChem CID: 57370977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1651248
• LogD (pH = 7.4): 0.06306207
• Log P: 1.7673934
• Molar Refractivity: 49.5349 cm^3
• Polarizability: 18.465591 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%