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

C20H27F3O3S — CID 58144095

IUPAC2-[3-methyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCc1cc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)ccc1C(F)(F)F
InChIInChI=1S/C20H27F3O3S/c1-13(2)27(25,26)12-15-4-7-17(8-5-15)19(24)11-16-6-9-18(14(3)10-16)20(21,22)23/h6,9-10,13,15,17H,4-5,7-8,11-12H2,1-3H3
InChIKeyIVMPWAIIPRSGJV-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.76
Rot. Bonds6

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

2-[3-methyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58144095) has the molecular formula C20H27F3O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[3-methyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-[3-methyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58144095
Molecular FormulaC20H27F3O3S
Molecular Weight404.49 g/mol
Exact Mass404.16
IUPAC Name2-[3-methyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCc1cc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)ccc1C(F)(F)F
InChIInChI=1S/C20H27F3O3S/c1-13(2)27(25,26)12-15-4-7-17(8-5-15)19(24)11-16-6-9-18(14(3)10-16)20(21,22)23/h6,9-10,13,15,17H,4-5,7-8,11-12H2,1-3H3
InChIKeyIVMPWAIIPRSGJV-UHFFFAOYSA-N
XLogP4.76
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-[3-methyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (CID 58144095) is 2-[3-methyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-[3-methyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-[3-methyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is Cc1cc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)ccc1C(F)(F)F.
What is the InChIKey of 2-[3-methyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is IVMPWAIIPRSGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O3S/c1-13(2)27(25,26)12-15-4-7-17(8-5-15)19(24)11-16-6-9-18(14(3)10-16)20(21,22)23/h6,9-10,13,15,17H,4-5,7-8,11-12H2,1-3H3.
What are the key properties of 2-[3-methyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
2-[3-methyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 404.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58144095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).