3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide

C17H12BrClF4N2O2 — CID 55706960

IUPAC3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C17H12BrClF4N2O2/c1-25(16(27)9-4-10(18)6-11(20)5-9)8-15(26)24-12-2-3-14(19)13(7-12)17(21,22)23/h2-7H,8H2,1H3,(H,24,26)
InChIKeyRVBMCZSBARECFC-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.97
Rot. Bonds4

About 3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide

3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide (PubChem CID 55706960) has the molecular formula C17H12BrClF4N2O2 and a molecular weight of 467.64 g/mol. Its IUPAC name is 3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide
PubChem CID55706960
Molecular FormulaC17H12BrClF4N2O2
Molecular Weight467.64 g/mol
Exact Mass465.97
IUPAC Name3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C17H12BrClF4N2O2/c1-25(16(27)9-4-10(18)6-11(20)5-9)8-15(26)24-12-2-3-14(19)13(7-12)17(21,22)23/h2-7H,8H2,1H3,(H,24,26)
InChIKeyRVBMCZSBARECFC-UHFFFAOYSA-N
XLogP4.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[2-(2-chloroanilino)-2-oxoethyl]-5-fluoro-N-methylbenzamide
CID 46472425
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzamide
CID 55605846
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-methoxy-N,4-dimethylbenzamide
CID 55413073
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide
CID 55554652
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-ethylsulfonyl-N-methylbenzamide
CID 55383063
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 16546535
2-amino-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethylpentanamide
CID 119683177
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[cyanomethyl(methyl)amino]acetamide
CID 38353746
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 40604160
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propan-2-ylsulfamoyl)benzamide
CID 26620100
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-cyclohexyl-N-methylpropanamide
CID 18229226
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-benzofuran-2-carboxamide
CID 7936674

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide?
The IUPAC name of 3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide (CID 55706960) is 3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide is CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide?
The InChIKey is RVBMCZSBARECFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClF4N2O2/c1-25(16(27)9-4-10(18)6-11(20)5-9)8-15(26)24-12-2-3-14(19)13(7-12)17(21,22)23/h2-7H,8H2,1H3,(H,24,26).
What are the key properties of 3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide?
3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide has a molecular weight of 467.64 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide is sourced from PubChem (CID 55706960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).