2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile

C10H6ClF4NO2S — CID 103372439

IUPAC2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CS(=O)(=O)c1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H6ClF4NO2S/c11-8-3-7(1-2-9(8)12)19(17,18)5-6(4-16)10(13,14)15/h1-3,6H,5H2
InChIKeyJUMZCHUCXQTKAP-UHFFFAOYSA-N
MW315.68 g/mol
LogP2.95
Rot. Bonds3

About 2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile

2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103372439) has the molecular formula C10H6ClF4NO2S and a molecular weight of 315.68 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile
PubChem CID103372439
Molecular FormulaC10H6ClF4NO2S
Molecular Weight315.68 g/mol
Exact Mass314.97
IUPAC Name2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CS(=O)(=O)c1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H6ClF4NO2S/c11-8-3-7(1-2-9(8)12)19(17,18)5-6(4-16)10(13,14)15/h1-3,6H,5H2
InChIKeyJUMZCHUCXQTKAP-UHFFFAOYSA-N
XLogP2.95
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile (CID 103372439) is 2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile is N#CC(CS(=O)(=O)c1ccc(F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is JUMZCHUCXQTKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF4NO2S/c11-8-3-7(1-2-9(8)12)19(17,18)5-6(4-16)10(13,14)15/h1-3,6H,5H2.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile?
2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 315.68 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103372439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).