[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate

C18H16ClF3N2O3 — CID 7668422

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C18H16ClF3N2O3/c1-24(2)13-6-3-11(4-7-13)17(26)27-10-16(25)23-15-9-12(18(20,21)22)5-8-14(15)19/h3-9H,10H2,1-2H3,(H,23,25)
InChIKeyMDCGQNVCCXXYCB-UHFFFAOYSA-N
MW400.78 g/mol
LogP4.22
Rot. Bonds5

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 7668422) has the molecular formula C18H16ClF3N2O3 and a molecular weight of 400.78 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID7668422
Molecular FormulaC18H16ClF3N2O3
Molecular Weight400.78 g/mol
Exact Mass400.08
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C18H16ClF3N2O3/c1-24(2)13-6-3-11(4-7-13)17(26)27-10-16(25)23-15-9-12(18(20,21)22)5-8-14(15)19/h3-9H,10H2,1-2H3,(H,23,25)
InChIKeyMDCGQNVCCXXYCB-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-5-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698344
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668586
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7939503
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2631675
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 46860441
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)propanoate
CID 2367757
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate
CID 3655422
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911634
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 35777191
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2419920
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519415

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate (CID 7668422) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is MDCGQNVCCXXYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O3/c1-24(2)13-6-3-11(4-7-13)17(26)27-10-16(25)23-15-9-12(18(20,21)22)5-8-14(15)19/h3-9H,10H2,1-2H3,(H,23,25).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate?
[2-[2-chloro-5-(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-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 7668422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).