[6-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-yl]methanamine

• ChemBase ID: 802951
• Molecular Formular: C11H12F3NO
• Molecular Mass: 231.2142896
• Monoisotopic Mass: 231.08709867
• SMILES: C(N)C1COc2ccc(cc2C1)C(F)(F)F
• Canonical SMILES: NCC1COc2c(C1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H12F3NO/c12-11(13,14)9-1-2-10-8(4-9)3-7(5-15)6-16-10/h1-2,4,7H,3,5-6,15H2
• InChIKey: YALNYJMRJKYZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-yl]methanamine
• IUPAC Traditional name: [6-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-yl]methanamine
• Synonyms: (6-(TRIFLUOROMETHYL)CHROMAN-3-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.96897227
• LogD (pH = 7.4): -0.26313105
• Log P: 2.0408494
• Molar Refractivity: 54.3645 cm^3
• Polarizability: 20.205679 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%