1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone

C19H25F3O3S — CID 58144939

IUPAC1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C19H25F3O3S/c1-19(2,3)26(24,25)11-12-4-6-13(7-5-12)18(23)10-15-16(21)8-14(20)9-17(15)22/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeyFCRJKAAZKVYUMJ-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.24
Rot. Bonds5

About 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone

1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone (PubChem CID 58144939) has the molecular formula C19H25F3O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone
PubChem CID58144939
Molecular FormulaC19H25F3O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C19H25F3O3S/c1-19(2,3)26(24,25)11-12-4-6-13(7-5-12)18(23)10-15-16(21)8-14(20)9-17(15)22/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeyFCRJKAAZKVYUMJ-UHFFFAOYSA-N
XLogP4.24
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145202
2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145405
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone
CID 58183929
N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide
CID 58144500
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone
CID 58145791
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(4-cyclopentyloxyphenyl)ethanone
CID 58144218
dimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate
CID 159068752
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone
CID 58144955
1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one
CID 58144066
1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-2-one
CID 58145747
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone
CID 58144465
2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58144883

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone (CID 58144939) is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone is CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2c(F)cc(F)cc2F)CC1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone?
The InChIKey is FCRJKAAZKVYUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O3S/c1-19(2,3)26(24,25)11-12-4-6-13(7-5-12)18(23)10-15-16(21)8-14(20)9-17(15)22/h8-9,12-13H,4-7,10-11H2,1-3H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone?
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone has a molecular weight of 390.47 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone is sourced from PubChem (CID 58144939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).