7-(phenylmethylidene)-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2,1-benzoxazol-3-ol

• ChemBase ID: 94671
• Molecular Formular: C15H14F3NO2
• Molecular Mass: 297.2723696
• Monoisotopic Mass: 297.09766335
• SMILES: N1=C2C(C(O1)(C(F)(F)F)O)CCC/C/2=C/c1ccccc1
• Canonical SMILES: FC(C1(O)ON=C2C1CCC/C/2=C/c1ccccc1)(F)F
• InChI: InChI=1S/C15H14F3NO2/c16-15(17,18)14(20)12-8-4-7-11(13(12)19-21-14)9-10-5-2-1-3-6-10/h1-3,5-6,9,12,20H,4,7-8H2
• InChIKey: RHOOTQAOZKPADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(phenylmethylidene)-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2,1-benzoxazol-3-ol
• IUPAC Traditional name: 7-(phenylmethylidene)-3-(trifluoromethyl)-3a,4,5,6-tetrahydro-2,1-benzoxazol-3-ol
• Synonyms: (7E)-3,3a,4,5,6,7-Hexahydro-7-(phenylmethylene)-3-(trifluoromethyl)-2,1-benzisoxazol-3-ol; (7E)-7-Benzylidene-3,3a,4,5,6,7-hexahydro-3-hydroxy-3-(trifluoromethyl)-2,1-benzisoxazole

Database IDs

• MDL Number: MFCD04116486
• PubChem SID: 162081325
• PubChem CID: 6387551

CALCULATED PROPERTIES

• Acid pKa: 7.664591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.532074
• LogD (pH = 7.4): 4.3476715
• Log P: 4.5360527
• Molar Refractivity: 71.3733 cm^3
• Polarizability: 26.60495 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant