4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one

C19H15F5O3S — CID 10251433

IUPAC4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
SMILESO=C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H15F5O3S/c20-13-3-6-17(21)16(11-13)18(9-7-14(25)8-10-18)28(26,27)15-4-1-12(2-5-15)19(22,23)24/h1-6,11H,7-10H2
InChIKeyHCDYBEWXQYYKHE-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.80
Rot. Bonds3

About 4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one

4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one (PubChem CID 10251433) has the molecular formula C19H15F5O3S and a molecular weight of 418.38 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
PubChem CID10251433
Molecular FormulaC19H15F5O3S
Molecular Weight418.38 g/mol
Exact Mass418.07
IUPAC Name4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
SMILESO=C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H15F5O3S/c20-13-3-6-17(21)16(11-13)18(9-7-14(25)8-10-18)28(26,27)15-4-1-12(2-5-15)19(22,23)24/h1-6,11H,7-10H2
InChIKeyHCDYBEWXQYYKHE-UHFFFAOYSA-N
XLogP4.80
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The IUPAC name of 4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one (CID 10251433) is 4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one.
What is the SMILES notation for 4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The canonical SMILES for 4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one is O=C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The InChIKey is HCDYBEWXQYYKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5O3S/c20-13-3-6-17(21)16(11-13)18(9-7-14(25)8-10-18)28(26,27)15-4-1-12(2-5-15)19(22,23)24/h1-6,11H,7-10H2.
What are the key properties of 4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one has a molecular weight of 418.38 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one is sourced from PubChem (CID 10251433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).