2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

C21H29F3O3S — CID 58145113

IUPAC2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCc1c(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)ccc(C(F)(F)F)c1C
InChIInChI=1S/C21H29F3O3S/c1-13(2)28(26,27)12-16-5-7-17(8-6-16)20(25)11-18-9-10-19(21(22,23)24)15(4)14(18)3/h9-10,13,16-17H,5-8,11-12H2,1-4H3
InChIKeySFSITHZQSJHRPM-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.06
Rot. Bonds6

About 2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58145113) has the molecular formula C21H29F3O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58145113
Molecular FormulaC21H29F3O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCc1c(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)ccc(C(F)(F)F)c1C
InChIInChI=1S/C21H29F3O3S/c1-13(2)28(26,27)12-16-5-7-17(8-6-16)20(25)11-18-9-10-19(21(22,23)24)15(4)14(18)3/h9-10,13,16-17H,5-8,11-12H2,1-4H3
InChIKeySFSITHZQSJHRPM-UHFFFAOYSA-N
XLogP5.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (CID 58145113) is 2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is Cc1c(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)ccc(C(F)(F)F)c1C.
What is the InChIKey of 2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is SFSITHZQSJHRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O3S/c1-13(2)28(26,27)12-16-5-7-17(8-6-16)20(25)11-18-9-10-19(21(22,23)24)15(4)14(18)3/h9-10,13,16-17H,5-8,11-12H2,1-4H3.
What are the key properties of 2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 418.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58145113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).