ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate

C16H13F3N2O3 — CID 59825425

IUPACethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C16H13F3N2O3/c1-2-24-15(22)9-3-5-11(6-4-9)20-16(23)21-14-12(18)7-10(17)8-13(14)19/h3-8H,2H2,1H3,(H2,20,21,23)
InChIKeyPAKLYGYPZZDNHP-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.92
Rot. Bonds4

About ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate

ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate (PubChem CID 59825425) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate
PubChem CID59825425
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Nameethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C16H13F3N2O3/c1-2-24-15(22)9-3-5-11(6-4-9)20-16(23)21-14-12(18)7-10(17)8-13(14)19/h3-8H,2H2,1H3,(H2,20,21,23)
InChIKeyPAKLYGYPZZDNHP-UHFFFAOYSA-N
XLogP3.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
CID 108894702
ethyl 4-[(3-ethylphenyl)carbamoylamino]benzoate
CID 46859843
ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate
CID 46859887
ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate
CID 11632715
ethyl 2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoate
CID 11654003
butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate
CID 46859665
ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate
CID 134119432

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate (CID 59825425) is ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2c(F)cc(F)cc2F)cc1.
What is the InChIKey of ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate?
The InChIKey is PAKLYGYPZZDNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-2-24-15(22)9-3-5-11(6-4-9)20-16(23)21-14-12(18)7-10(17)8-13(14)19/h3-8H,2H2,1H3,(H2,20,21,23).
What are the key properties of ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate?
ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate has a molecular weight of 338.29 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate is sourced from PubChem (CID 59825425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).