[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl] acetate

C15H18F3NO4S — CID 154232254

IUPAC[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H18F3NO4S/c1-10(20)23-13-6-2-11(3-7-13)19-12-4-8-14(9-5-12)24(21,22)15(16,17)18/h4-5,8-9,11,13,19H,2-3,6-7H2,1H3
InChIKeyDXHMLZHWBOYVOT-UHFFFAOYSA-N
MW365.37 g/mol
LogP3.27
Rot. Bonds4

About [4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl] acetate

[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl] acetate (PubChem CID 154232254) has the molecular formula C15H18F3NO4S and a molecular weight of 365.37 g/mol. Its IUPAC name is [4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl] acetate
PubChem CID154232254
Molecular FormulaC15H18F3NO4S
Molecular Weight365.37 g/mol
Exact Mass365.09
IUPAC Name[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H18F3NO4S/c1-10(20)23-13-6-2-11(3-7-13)19-12-4-8-14(9-5-12)24(21,22)15(16,17)18/h4-5,8-9,11,13,19H,2-3,6-7H2,1H3
InChIKeyDXHMLZHWBOYVOT-UHFFFAOYSA-N
XLogP3.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(1,1-Difluoroethylsulfanyl)anilino]cyclohexyl]oxyacetic acid
CID 58118133
4-[4-(1,1-Difluoroethylsulfanyl)anilino]cyclohexan-1-ol
CID 58118135
[trans-4-(4-(Trifluoromethylsulfanyl)-phenylamino)-cyclohexyloxy]-acetic acid
CID 66851938
trans-4-(4-Trifluoromethylsulfanyl-phenylamino)-cyclohexanol
CID 66852287
Tert-butyl 4-[4-(trifluoromethylsulfonyl)anilino]butanoate
CID 67953670
Tert-butyl 2-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexoxy]acetate
CID 86719526
2-[4-[4-(Trifluoromethylsulfonyl) anilino]cyclohexoxy]acetic acid
CID 86719527
1-[4-[4-(Trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one
CID 90163117
2-[4-[4-(Trifluoromethylsulfinyl)anilino]cyclohexyl]oxyacetic acid
CID 90184272
N-[4-[tert-butyl(dimethyl)-lambda4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline
CID 143820626
N-(4-methoxycyclohexyl)-4-(trifluoromethylsulfonyl)aniline
CID 146532141
propyl 4-[(3E,5E)-5-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxyhepta-1,3,5-trien-3-yl]piperazine-1-carboxylate
CID 166751738

Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl] acetate?
The IUPAC name of [4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl] acetate (CID 154232254) is [4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl] acetate.
What is the SMILES notation for [4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl] acetate?
The canonical SMILES for [4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl] acetate is CC(=O)OC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl] acetate?
The InChIKey is DXHMLZHWBOYVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4S/c1-10(20)23-13-6-2-11(3-7-13)19-12-4-8-14(9-5-12)24(21,22)15(16,17)18/h4-5,8-9,11,13,19H,2-3,6-7H2,1H3.
What are the key properties of [4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl] acetate?
[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl] acetate has a molecular weight of 365.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl] acetate is sourced from PubChem (CID 154232254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).