[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate

C18H14BrClF3NO5 — CID 27988220

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc(OC)c1Br
InChIInChI=1S/C18H14BrClF3NO5/c1-27-13-5-9(6-14(28-2)16(13)19)17(26)29-8-15(25)24-12-4-3-10(20)7-11(12)18(21,22)23/h3-7H,8H2,1-2H3,(H,24,25)
InChIKeyGKMXVZHDMIQLJJ-UHFFFAOYSA-N
MW496.66 g/mol
LogP4.93
Rot. Bonds6

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate (PubChem CID 27988220) has the molecular formula C18H14BrClF3NO5 and a molecular weight of 496.66 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
PubChem CID27988220
Molecular FormulaC18H14BrClF3NO5
Molecular Weight496.66 g/mol
Exact Mass494.97
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc(OC)c1Br
InChIInChI=1S/C18H14BrClF3NO5/c1-27-13-5-9(6-14(28-2)16(13)19)17(26)29-8-15(25)24-12-4-3-10(20)7-11(12)18(21,22)23/h3-7H,8H2,1-2H3,(H,24,25)
InChIKeyGKMXVZHDMIQLJJ-UHFFFAOYSA-N
XLogP4.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2367730
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988260
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9114937
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518470
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 55314076
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxypyridine-3-carboxylate
CID 38698880
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 41463972
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2119042
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 41238795
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8850644
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate (CID 27988220) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc(OC)c1Br.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The InChIKey is GKMXVZHDMIQLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClF3NO5/c1-27-13-5-9(6-14(28-2)16(13)19)17(26)29-8-15(25)24-12-4-3-10(20)7-11(12)18(21,22)23/h3-7H,8H2,1-2H3,(H,24,25).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate has a molecular weight of 496.66 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate is sourced from PubChem (CID 27988220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).