[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate

C18H16ClF3N2O3 — CID 7668586

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)cc1
InChIInChI=1S/C18H16ClF3N2O3/c1-24(2)12-8-6-11(7-9-12)17(26)27-10-15(25)23-16-13(18(20,21)22)4-3-5-14(16)19/h3-9H,10H2,1-2H3,(H,23,25)
InChIKeyYOQCGWXXXSUJSK-UHFFFAOYSA-N
MW400.78 g/mol
LogP4.22
Rot. Bonds5

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 7668586) has the molecular formula C18H16ClF3N2O3 and a molecular weight of 400.78 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID7668586
Molecular FormulaC18H16ClF3N2O3
Molecular Weight400.78 g/mol
Exact Mass400.08
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)cc1
InChIInChI=1S/C18H16ClF3N2O3/c1-24(2)12-8-6-11(7-9-12)17(26)27-10-15(25)23-16-13(18(20,21)22)4-3-5-14(16)19/h3-9H,10H2,1-2H3,(H,23,25)
InChIKeyYOQCGWXXXSUJSK-UHFFFAOYSA-N
XLogP4.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698551
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7939503
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519354
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668422
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603676
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 55315049
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(dimethylamino)benzoate
CID 8534561
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 27062675
N-[2-chloro-6-(trifluoromethyl)phenyl]propanamide
CID 64591639
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 16565506
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 3659043

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate (CID 7668586) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)cc1.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is YOQCGWXXXSUJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O3/c1-24(2)12-8-6-11(7-9-12)17(26)27-10-15(25)23-16-13(18(20,21)22)4-3-5-14(16)19/h3-9H,10H2,1-2H3,(H,23,25).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate has a molecular weight of 400.78 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 7668586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).