2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile

C13H7F6N3O — CID 139832557

IUPAC2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile
SMILESN#CCOc1c(C(F)(F)F)cnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H7F6N3O/c14-12(15,16)8-1-3-9(4-2-8)22-11(23-6-5-20)10(7-21-22)13(17,18)19/h1-4,7H,6H2
InChIKeyATJQZLUCIKEMIG-UHFFFAOYSA-N
MW335.21 g/mol
LogP3.81
Rot. Bonds3

About 2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile

2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile (PubChem CID 139832557) has the molecular formula C13H7F6N3O and a molecular weight of 335.21 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile
PubChem CID139832557
Molecular FormulaC13H7F6N3O
Molecular Weight335.21 g/mol
Exact Mass335.05
IUPAC Name2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile
SMILESN#CCOc1c(C(F)(F)F)cnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H7F6N3O/c14-12(15,16)8-1-3-9(4-2-8)22-11(23-6-5-20)10(7-21-22)13(17,18)19/h1-4,7H,6H2
InChIKeyATJQZLUCIKEMIG-UHFFFAOYSA-N
XLogP3.81
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile?
The IUPAC name of 2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile (CID 139832557) is 2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile.
What is the SMILES notation for 2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile?
The canonical SMILES for 2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile is N#CCOc1c(C(F)(F)F)cnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile?
The InChIKey is ATJQZLUCIKEMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6N3O/c14-12(15,16)8-1-3-9(4-2-8)22-11(23-6-5-20)10(7-21-22)13(17,18)19/h1-4,7H,6H2.
What are the key properties of 2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile?
2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile has a molecular weight of 335.21 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetonitrile is sourced from PubChem (CID 139832557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).