4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one

C18H14F5NO3S — CID 11742812

IUPAC4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one
SMILESO=C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C18H14F5NO3S/c19-11-1-3-15(20)14(9-11)17(7-5-12(25)6-8-17)28(26,27)13-2-4-16(24-10-13)18(21,22)23/h1-4,9-10H,5-8H2
InChIKeyURPLKKRNSOMBKU-UHFFFAOYSA-N
MW419.37 g/mol
LogP4.19
Rot. Bonds3

About 4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one

4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one (PubChem CID 11742812) has the molecular formula C18H14F5NO3S and a molecular weight of 419.37 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one
PubChem CID11742812
Molecular FormulaC18H14F5NO3S
Molecular Weight419.37 g/mol
Exact Mass419.06
IUPAC Name4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one
SMILESO=C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C18H14F5NO3S/c19-11-1-3-15(20)14(9-11)17(7-5-12(25)6-8-17)28(26,27)13-2-4-16(24-10-13)18(21,22)23/h1-4,9-10H,5-8H2
InChIKeyURPLKKRNSOMBKU-UHFFFAOYSA-N
XLogP4.19
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one?
The IUPAC name of 4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one (CID 11742812) is 4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one.
What is the SMILES notation for 4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one?
The canonical SMILES for 4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one is O=C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one?
The InChIKey is URPLKKRNSOMBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5NO3S/c19-11-1-3-15(20)14(9-11)17(7-5-12(25)6-8-17)28(26,27)13-2-4-16(24-10-13)18(21,22)23/h1-4,9-10H,5-8H2.
What are the key properties of 4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one?
4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one has a molecular weight of 419.37 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one is sourced from PubChem (CID 11742812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).