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

C21H29F3O3S — CID 58145201

IUPAC2-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCCc1cc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)ccc1C(F)(F)F
InChIInChI=1S/C21H29F3O3S/c1-4-17-11-16(7-10-19(17)21(22,23)24)12-20(25)18-8-5-15(6-9-18)13-28(26,27)14(2)3/h7,10-11,14-15,18H,4-6,8-9,12-13H2,1-3H3
InChIKeyGGFPBUWJAPKMTA-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.01
Rot. Bonds7

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

2-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58145201) has the molecular formula C21H29F3O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58145201
Molecular FormulaC21H29F3O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name2-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCCc1cc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)ccc1C(F)(F)F
InChIInChI=1S/C21H29F3O3S/c1-4-17-11-16(7-10-19(17)21(22,23)24)12-20(25)18-8-5-15(6-9-18)13-28(26,27)14(2)3/h7,10-11,14-15,18H,4-6,8-9,12-13H2,1-3H3
InChIKeyGGFPBUWJAPKMTA-UHFFFAOYSA-N
XLogP5.01
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (CID 58145201) is 2-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is CCc1cc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)ccc1C(F)(F)F.
What is the InChIKey of 2-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is GGFPBUWJAPKMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O3S/c1-4-17-11-16(7-10-19(17)21(22,23)24)12-20(25)18-8-5-15(6-9-18)13-28(26,27)14(2)3/h7,10-11,14-15,18H,4-6,8-9,12-13H2,1-3H3.
What are the key properties of 2-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
2-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 418.52 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58145201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).