3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

C12H7F4NO2 — CID 90779038

IUPAC3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESOc1c2c(c(O)n1-c1ccc(C(F)(F)F)cc1F)C2
InChIInChI=1S/C12H7F4NO2/c13-8-3-5(12(14,15)16)1-2-9(8)17-10(18)6-4-7(6)11(17)19/h1-3,18-19H,4H2
InChIKeyISOSYEWJLAJSSK-UHFFFAOYSA-N
MW273.19 g/mol
LogP2.95
Rot. Bonds1

About 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 90779038) has the molecular formula C12H7F4NO2 and a molecular weight of 273.19 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID90779038
Molecular FormulaC12H7F4NO2
Molecular Weight273.19 g/mol
Exact Mass273.04
IUPAC Name3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESOc1c2c(c(O)n1-c1ccc(C(F)(F)F)cc1F)C2
InChIInChI=1S/C12H7F4NO2/c13-8-3-5(12(14,15)16)1-2-9(8)17-10(18)6-4-7(6)11(17)19/h1-3,18-19H,4H2
InChIKeyISOSYEWJLAJSSK-UHFFFAOYSA-N
XLogP2.95
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol with MolForge

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Related Compounds

2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
1-(4-Methylphenyl)pyrrole-2,5-diol
CID 90898575
3-(Fluoromethyl)-1-(4-methylphenyl)pyrrole-2,5-diol
CID 53672260
3-(Fluoromethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol
CID 53787699
1-(2,3-Difluorophenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53796365
3-(Chloromethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol
CID 53932041
1-(2,6-Difluorophenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53946221
3-(Fluoromethyl)-1-(4-fluorophenyl)pyrrole-2,5-diol
CID 53949266
3-(Fluoromethyl)-1-(2-fluoro-5-methylphenyl)pyrrole-2,5-diol
CID 54025942
2-[3,5-Bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol
CID 54026611
3-(Fluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol
CID 54042291

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 90779038) is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is Oc1c2c(c(O)n1-c1ccc(C(F)(F)F)cc1F)C2.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is ISOSYEWJLAJSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4NO2/c13-8-3-5(12(14,15)16)1-2-9(8)17-10(18)6-4-7(6)11(17)19/h1-3,18-19H,4H2.
What are the key properties of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 273.19 g/mol, XLogP of 2.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 90779038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).