[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C17H11ClF5NO5S — CID 16513329

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF5NO5S/c18-13-6-3-10(7-12(13)17(21,22)23)24-14(25)8-29-15(26)9-1-4-11(5-2-9)30(27,28)16(19)20/h1-7,16H,8H2,(H,24,25)
InChIKeyGGAGMZDSADMWAV-UHFFFAOYSA-N
MW471.79 g/mol
LogP4.15
Rot. Bonds6

About [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 16513329) has the molecular formula C17H11ClF5NO5S and a molecular weight of 471.79 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID16513329
Molecular FormulaC17H11ClF5NO5S
Molecular Weight471.79 g/mol
Exact Mass471.00
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF5NO5S/c18-13-6-3-10(7-12(13)17(21,22)23)24-14(25)8-29-15(26)9-1-4-11(5-2-9)30(27,28)16(19)20/h1-7,16H,8H2,(H,24,25)
InChIKeyGGAGMZDSADMWAV-UHFFFAOYSA-N
XLogP4.15
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.79
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499508
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513327
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680166
[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499618
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499544
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylbenzoate
CID 7718016
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 8018923
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499608
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564449
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxyacetamide
CID 60638343
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750405

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 16513329) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is GGAGMZDSADMWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF5NO5S/c18-13-6-3-10(7-12(13)17(21,22)23)24-14(25)8-29-15(26)9-1-4-11(5-2-9)30(27,28)16(19)20/h1-7,16H,8H2,(H,24,25).
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 471.79 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 16513329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).