1-[4-(difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole

C13H8F8N2OS — CID 87533352

IUPAC1-[4-(difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole
SMILESO=S(CC(F)(F)F)c1cc(-n2ccc(C(F)(F)F)n2)ccc1C(F)F
InChIInChI=1S/C13H8F8N2OS/c14-11(15)8-2-1-7(5-9(8)25(24)6-12(16,17)18)23-4-3-10(22-23)13(19,20)21/h1-5,11H,6H2
InChIKeyJNFHHZZEPPKFFM-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.50
Rot. Bonds4

About 1-[4-(difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole

1-[4-(difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 87533352) has the molecular formula C13H8F8N2OS and a molecular weight of 392.27 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole
PubChem CID87533352
Molecular FormulaC13H8F8N2OS
Molecular Weight392.27 g/mol
Exact Mass392.02
IUPAC Name1-[4-(difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole
SMILESO=S(CC(F)(F)F)c1cc(-n2ccc(C(F)(F)F)n2)ccc1C(F)F
InChIInChI=1S/C13H8F8N2OS/c14-11(15)8-2-1-7(5-9(8)25(24)6-12(16,17)18)23-4-3-10(22-23)13(19,20)21/h1-5,11H,6H2
InChIKeyJNFHHZZEPPKFFM-UHFFFAOYSA-N
XLogP4.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[4-(difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole (CID 87533352) is 1-[4-(difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[4-(difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[4-(difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole is O=S(CC(F)(F)F)c1cc(-n2ccc(C(F)(F)F)n2)ccc1C(F)F.
What is the InChIKey of 1-[4-(difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is JNFHHZZEPPKFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F8N2OS/c14-11(15)8-2-1-7(5-9(8)25(24)6-12(16,17)18)23-4-3-10(22-23)13(19,20)21/h1-5,11H,6H2.
What are the key properties of 1-[4-(difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole?
1-[4-(difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 392.27 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 87533352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).