ethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate

C17H12ClF4NO3 — CID 56629235

IUPACethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2F)c(Cl)c1
InChIInChI=1S/C17H12ClF4NO3/c1-2-26-16(25)9-6-7-13(12(18)8-9)23-15(24)10-4-3-5-11(14(10)19)17(20,21)22/h3-8H,2H2,1H3,(H,23,24)
InChIKeyRGUGPWNAJLCEKW-UHFFFAOYSA-N
MW389.73 g/mol
LogP4.93
Rot. Bonds4

About ethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate

ethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate (PubChem CID 56629235) has the molecular formula C17H12ClF4NO3 and a molecular weight of 389.73 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate
PubChem CID56629235
Molecular FormulaC17H12ClF4NO3
Molecular Weight389.73 g/mol
Exact Mass389.04
IUPAC Nameethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2F)c(Cl)c1
InChIInChI=1S/C17H12ClF4NO3/c1-2-26-16(25)9-6-7-13(12(18)8-9)23-15(24)10-4-3-5-11(14(10)19)17(20,21)22/h3-8H,2H2,1H3,(H,23,24)
InChIKeyRGUGPWNAJLCEKW-UHFFFAOYSA-N
XLogP4.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.73
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-chloro-4-[[2-(trifluoromethyl)benzoyl]amino]benzoate
CID 56630518
ethyl 3-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]benzoate
CID 56617072
ethyl 3-chloro-4-[[3-(trifluoromethyl)benzoyl]amino]benzoate
CID 56632233
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
ethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate
CID 174413978
ethyl 4-[[2-(benzenesulfonamido)benzoyl]amino]-3-chlorobenzoate
CID 92679847
N-(4-carbamothioyl-2-chlorophenyl)-3-chloro-2-fluorobenzamide
CID 107808358
4-[(3-bromo-2-fluorobenzoyl)amino]-3-chlorobenzoic acid
CID 107949226
ethyl 3-chloro-4-[(4-propoxybenzoyl)amino]benzoate
CID 92680844
N-(2-chloro-4-methylphenyl)-2,3-difluorobenzamide
CID 62650999
ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
CID 99954280
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate (CID 56629235) is ethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2F)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate?
The InChIKey is RGUGPWNAJLCEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4NO3/c1-2-26-16(25)9-6-7-13(12(18)8-9)23-15(24)10-4-3-5-11(14(10)19)17(20,21)22/h3-8H,2H2,1H3,(H,23,24).
What are the key properties of ethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate?
ethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate has a molecular weight of 389.73 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate is sourced from PubChem (CID 56629235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).