5-(2-bromo-4-fluoro-6-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one

C19H14BrF4NO3S — CID 67303056

IUPAC5-(2-bromo-4-fluoro-6-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one
SMILESCc1cc(F)cc(Br)c1C1CC(=O)C=CC1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H14BrF4NO3S/c1-10-6-11(21)7-15(20)18(10)14-8-12(26)2-4-16(14)29(27,28)13-3-5-17(25-9-13)19(22,23)24/h2-7,9,14,16H,8H2,1H3
InChIKeyVUVASTFFOXNIJV-UHFFFAOYSA-N
MW492.29 g/mol
LogP4.77
Rot. Bonds3

About 5-(2-bromo-4-fluoro-6-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one

5-(2-bromo-4-fluoro-6-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one (PubChem CID 67303056) has the molecular formula C19H14BrF4NO3S and a molecular weight of 492.29 g/mol. Its IUPAC name is 5-(2-bromo-4-fluoro-6-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(2-bromo-4-fluoro-6-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one
PubChem CID67303056
Molecular FormulaC19H14BrF4NO3S
Molecular Weight492.29 g/mol
Exact Mass490.98
IUPAC Name5-(2-bromo-4-fluoro-6-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one
SMILESCc1cc(F)cc(Br)c1C1CC(=O)C=CC1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H14BrF4NO3S/c1-10-6-11(21)7-15(20)18(10)14-8-12(26)2-4-16(14)29(27,28)13-3-5-17(25-9-13)19(22,23)24/h2-7,9,14,16H,8H2,1H3
InChIKeyVUVASTFFOXNIJV-UHFFFAOYSA-N
XLogP4.77
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.29
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-fluoro-6-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one?
The IUPAC name of 5-(2-bromo-4-fluoro-6-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one (CID 67303056) is 5-(2-bromo-4-fluoro-6-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one.
What is the SMILES notation for 5-(2-bromo-4-fluoro-6-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one?
The canonical SMILES for 5-(2-bromo-4-fluoro-6-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one is Cc1cc(F)cc(Br)c1C1CC(=O)C=CC1S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-(2-bromo-4-fluoro-6-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one?
The InChIKey is VUVASTFFOXNIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF4NO3S/c1-10-6-11(21)7-15(20)18(10)14-8-12(26)2-4-16(14)29(27,28)13-3-5-17(25-9-13)19(22,23)24/h2-7,9,14,16H,8H2,1H3.
What are the key properties of 5-(2-bromo-4-fluoro-6-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one?
5-(2-bromo-4-fluoro-6-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one has a molecular weight of 492.29 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-fluoro-6-methylphenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one is sourced from PubChem (CID 67303056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).