2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile

C11H11F6N3O2S2 — CID 53236245

IUPAC2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile
SMILESN#CC(CCSC(F)(F)F)S(=O)(=O)CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H11F6N3O2S2/c12-10(13,14)9-1-3-20(19-9)4-6-24(21,22)8(7-18)2-5-23-11(15,16)17/h1,3,8H,2,4-6H2
InChIKeyYGULWVBJXFKDGW-UHFFFAOYSA-N
MW395.35 g/mol
LogP2.85
Rot. Bonds7

About 2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile

2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile (PubChem CID 53236245) has the molecular formula C11H11F6N3O2S2 and a molecular weight of 395.35 g/mol. Its IUPAC name is 2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile
PubChem CID53236245
Molecular FormulaC11H11F6N3O2S2
Molecular Weight395.35 g/mol
Exact Mass395.02
IUPAC Name2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile
SMILESN#CC(CCSC(F)(F)F)S(=O)(=O)CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H11F6N3O2S2/c12-10(13,14)9-1-3-20(19-9)4-6-24(21,22)8(7-18)2-5-23-11(15,16)17/h1,3,8H,2,4-6H2
InChIKeyYGULWVBJXFKDGW-UHFFFAOYSA-N
XLogP2.85
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile?
The IUPAC name of 2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile (CID 53236245) is 2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile.
What is the SMILES notation for 2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile?
The canonical SMILES for 2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile is N#CC(CCSC(F)(F)F)S(=O)(=O)CCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile?
The InChIKey is YGULWVBJXFKDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6N3O2S2/c12-10(13,14)9-1-3-20(19-9)4-6-24(21,22)8(7-18)2-5-23-11(15,16)17/h1,3,8H,2,4-6H2.
What are the key properties of 2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile?
2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile has a molecular weight of 395.35 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile is sourced from PubChem (CID 53236245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).