ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate

C11H8Cl2F3NO3 — CID 2797906

IUPACethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCCOC(=O)c1cc(Cl)c(NC(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H8Cl2F3NO3/c1-2-20-9(18)5-3-6(12)8(7(13)4-5)17-10(19)11(14,15)16/h3-4H,2H2,1H3,(H,17,19)
InChIKeyYSMIIHWFZPAJTF-UHFFFAOYSA-N
MW330.09 g/mol
LogP3.67
Rot. Bonds3

About ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate

ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 2797906) has the molecular formula C11H8Cl2F3NO3 and a molecular weight of 330.09 g/mol. Its IUPAC name is ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID2797906
Molecular FormulaC11H8Cl2F3NO3
Molecular Weight330.09 g/mol
Exact Mass328.98
IUPAC Nameethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCCOC(=O)c1cc(Cl)c(NC(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H8Cl2F3NO3/c1-2-20-9(18)5-3-6(12)8(7(13)4-5)17-10(19)11(14,15)16/h3-4H,2H2,1H3,(H,17,19)
InChIKeyYSMIIHWFZPAJTF-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.09
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
CID 86657942
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-3-carboxylate
CID 82881459
3,5-dichloro-4-ethoxycarbonylbenzoic acid
CID 71062898
ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651083
3,3,3-trifluoro-2-methyl-N-(2,4,6-trichlorophenyl)-2-(trifluoromethyl)propanamide
CID 71672117
ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 10065821
ethyl 2-(2,6-dichloro-4-fluoroanilino)-2-oxoacetate
CID 83078471
ethyl 3-chloro-4-[[3-(trifluoromethyl)benzoyl]amino]benzoate
CID 56632233
ethyl 3,5-difluoro-4-(iodoamino)benzoate
CID 175243105
ethyl 3-chloro-4-[[2-(trifluoromethyl)benzoyl]amino]benzoate
CID 56630518

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 2797906) is ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate is CCOC(=O)c1cc(Cl)c(NC(=O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is YSMIIHWFZPAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F3NO3/c1-2-20-9(18)5-3-6(12)8(7(13)4-5)17-10(19)11(14,15)16/h3-4H,2H2,1H3,(H,17,19).
What are the key properties of ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate?
ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 330.09 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 2797906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).