3-bromo-4-[5-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-3-en-1-yl]benzonitrile

C19H12BrF3N2O3S — CID 68527646

IUPAC3-bromo-4-[5-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-3-en-1-yl]benzonitrile
SMILESN#Cc1ccc(C2CC(=O)C=CC2S(=O)(=O)c2ccc(C(F)(F)F)nc2)c(Br)c1
InChIInChI=1S/C19H12BrF3N2O3S/c20-16-7-11(9-24)1-4-14(16)15-8-12(26)2-5-17(15)29(27,28)13-3-6-18(25-10-13)19(21,22)23/h1-7,10,15,17H,8H2
InChIKeySESYZBRLEHSLBN-UHFFFAOYSA-N
MW485.28 g/mol
LogP4.19
Rot. Bonds3

About 3-bromo-4-[5-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-3-en-1-yl]benzonitrile

3-bromo-4-[5-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-3-en-1-yl]benzonitrile (PubChem CID 68527646) has the molecular formula C19H12BrF3N2O3S and a molecular weight of 485.28 g/mol. Its IUPAC name is 3-bromo-4-[5-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-3-en-1-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[5-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-3-en-1-yl]benzonitrile
PubChem CID68527646
Molecular FormulaC19H12BrF3N2O3S
Molecular Weight485.28 g/mol
Exact Mass483.97
IUPAC Name3-bromo-4-[5-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-3-en-1-yl]benzonitrile
SMILESN#Cc1ccc(C2CC(=O)C=CC2S(=O)(=O)c2ccc(C(F)(F)F)nc2)c(Br)c1
InChIInChI=1S/C19H12BrF3N2O3S/c20-16-7-11(9-24)1-4-14(16)15-8-12(26)2-5-17(15)29(27,28)13-3-6-18(25-10-13)19(21,22)23/h1-7,10,15,17H,8H2
InChIKeySESYZBRLEHSLBN-UHFFFAOYSA-N
XLogP4.19
TPSA87.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.28
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[5-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-3-en-1-yl]benzonitrile?
The IUPAC name of 3-bromo-4-[5-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-3-en-1-yl]benzonitrile (CID 68527646) is 3-bromo-4-[5-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-3-en-1-yl]benzonitrile.
What is the SMILES notation for 3-bromo-4-[5-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-3-en-1-yl]benzonitrile?
The canonical SMILES for 3-bromo-4-[5-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-3-en-1-yl]benzonitrile is N#Cc1ccc(C2CC(=O)C=CC2S(=O)(=O)c2ccc(C(F)(F)F)nc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[5-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-3-en-1-yl]benzonitrile?
The InChIKey is SESYZBRLEHSLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF3N2O3S/c20-16-7-11(9-24)1-4-14(16)15-8-12(26)2-5-17(15)29(27,28)13-3-6-18(25-10-13)19(21,22)23/h1-7,10,15,17H,8H2.
What are the key properties of 3-bromo-4-[5-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-3-en-1-yl]benzonitrile?
3-bromo-4-[5-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-3-en-1-yl]benzonitrile has a molecular weight of 485.28 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[5-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-3-en-1-yl]benzonitrile is sourced from PubChem (CID 68527646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).