2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

C19H24F4O4S — CID 58144550

IUPAC2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(F)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C19H24F4O4S/c1-12(2)28(25,26)11-13-3-6-15(7-4-13)17(24)9-14-5-8-16(20)18(10-14)27-19(21,22)23/h5,8,10,12-13,15H,3-4,6-7,9,11H2,1-2H3
InChIKeyRBXDIHLFLQOWRV-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.47
Rot. Bonds7

About 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58144550) has the molecular formula C19H24F4O4S and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58144550
Molecular FormulaC19H24F4O4S
Molecular Weight424.46 g/mol
Exact Mass424.13
IUPAC Name2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(F)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C19H24F4O4S/c1-12(2)28(25,26)11-13-3-6-15(7-4-13)17(24)9-14-5-8-16(20)18(10-14)27-19(21,22)23/h5,8,10,12-13,15H,3-4,6-7,9,11H2,1-2H3
InChIKeyRBXDIHLFLQOWRV-UHFFFAOYSA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (CID 58144550) is 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(F)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is RBXDIHLFLQOWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F4O4S/c1-12(2)28(25,26)11-13-3-6-15(7-4-13)17(24)9-14-5-8-16(20)18(10-14)27-19(21,22)23/h5,8,10,12-13,15H,3-4,6-7,9,11H2,1-2H3.
What are the key properties of 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 424.46 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58144550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).