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

C18H12BrF4NO3S — CID 68530164

IUPAC5-(2-bromo-6-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one
SMILESO=C1C=CC(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(c2c(F)cccc2Br)C1
InChIInChI=1S/C18H12BrF4NO3S/c19-13-2-1-3-14(20)17(13)12-8-10(25)4-6-15(12)28(26,27)11-5-7-16(24-9-11)18(21,22)23/h1-7,9,12,15H,8H2
InChIKeyURJDXTZAAPUENH-UHFFFAOYSA-N
MW478.26 g/mol
LogP4.46
Rot. Bonds3

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

5-(2-bromo-6-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one (PubChem CID 68530164) has the molecular formula C18H12BrF4NO3S and a molecular weight of 478.26 g/mol. Its IUPAC name is 5-(2-bromo-6-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(2-bromo-6-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one
PubChem CID68530164
Molecular FormulaC18H12BrF4NO3S
Molecular Weight478.26 g/mol
Exact Mass476.97
IUPAC Name5-(2-bromo-6-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one
SMILESO=C1C=CC(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(c2c(F)cccc2Br)C1
InChIInChI=1S/C18H12BrF4NO3S/c19-13-2-1-3-14(20)17(13)12-8-10(25)4-6-15(12)28(26,27)11-5-7-16(24-9-11)18(21,22)23/h1-7,9,12,15H,8H2
InChIKeyURJDXTZAAPUENH-UHFFFAOYSA-N
XLogP4.46
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.26
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-6-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one?
The IUPAC name of 5-(2-bromo-6-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one (CID 68530164) is 5-(2-bromo-6-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one.
What is the SMILES notation for 5-(2-bromo-6-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one?
The canonical SMILES for 5-(2-bromo-6-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one is O=C1C=CC(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(c2c(F)cccc2Br)C1.
What is the InChIKey of 5-(2-bromo-6-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one?
The InChIKey is URJDXTZAAPUENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF4NO3S/c19-13-2-1-3-14(20)17(13)12-8-10(25)4-6-15(12)28(26,27)11-5-7-16(24-9-11)18(21,22)23/h1-7,9,12,15H,8H2.
What are the key properties of 5-(2-bromo-6-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one?
5-(2-bromo-6-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one has a molecular weight of 478.26 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-6-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohex-2-en-1-one is sourced from PubChem (CID 68530164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).