4-hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile

C12H5F6N3O — CID 167329141

IUPAC4-hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile
SMILESN#Cc1cc(-c2ccn(C(F)(F)F)n2)c(O)c(C(F)(F)F)c1
InChIInChI=1S/C12H5F6N3O/c13-11(14,15)8-4-6(5-19)3-7(10(8)22)9-1-2-21(20-9)12(16,17)18/h1-4,22H
InChIKeyFXACCLYGYFIEFE-UHFFFAOYSA-N
MW321.18 g/mol
LogP3.62
Rot. Bonds1

About 4-hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile

4-hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile (PubChem CID 167329141) has the molecular formula C12H5F6N3O and a molecular weight of 321.18 g/mol. Its IUPAC name is 4-hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile
PubChem CID167329141
Molecular FormulaC12H5F6N3O
Molecular Weight321.18 g/mol
Exact Mass321.03
IUPAC Name4-hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile
SMILESN#Cc1cc(-c2ccn(C(F)(F)F)n2)c(O)c(C(F)(F)F)c1
InChIInChI=1S/C12H5F6N3O/c13-11(14,15)8-4-6(5-19)3-7(10(8)22)9-1-2-21(20-9)12(16,17)18/h1-4,22H
InChIKeyFXACCLYGYFIEFE-UHFFFAOYSA-N
XLogP3.62
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile (CID 167329141) is 4-hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile is N#Cc1cc(-c2ccn(C(F)(F)F)n2)c(O)c(C(F)(F)F)c1.
What is the InChIKey of 4-hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile?
The InChIKey is FXACCLYGYFIEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6N3O/c13-11(14,15)8-4-6(5-19)3-7(10(8)22)9-1-2-21(20-9)12(16,17)18/h1-4,22H.
What are the key properties of 4-hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile?
4-hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile has a molecular weight of 321.18 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 167329141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).