(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 97782
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: FC(c1c2c(ccc1)[C@@H](CC2)O)(F)F
• Canonical SMILES: O[C@@H]1CCc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C10H9F3O/c11-10(12,13)8-3-1-2-7-6(8)4-5-9(7)14/h1-3,9,14H,4-5H2/t9-/m1/s1
• InChIKey: WYRONQVMJMJUKG-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: (1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
• Synonyms: (1S)-4-(Trifluoromethyl)indan-1-ol; (1S)-2,3-Dihydro-4-(trifluoromethyl)-1H-inden-1-ol; (1S)-2,3-Dihydro-1-hydroxy-4-(trifluoromethyl)-1H-indene; (1S)-1-Hydroxy-4-(trifluoromethyl)indane

Database IDs

• CAS Number: 1202577-82-9
• PubChem SID: 162084333
• PubChem CID: 71299622

CALCULATED PROPERTIES

• Acid pKa: 14.397791
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6279688
• LogD (pH = 7.4): 2.6279688
• Log P: 2.6279688
• Molar Refractivity: 46.4284 cm^3
• Polarizability: 16.824879 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant