methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate

C13H15ClFNO2 — CID 103246433

IUPACmethyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate
SMILESCC/C(=C/CNc1ccc(Cl)c(F)c1)C(=O)OC
InChIInChI=1S/C13H15ClFNO2/c1-3-9(13(17)18-2)6-7-16-10-4-5-11(14)12(15)8-10/h4-6,8,16H,3,7H2,1-2H3/b9-6-
InChIKeyJDOXIRZFKOYAGF-TWGQIWQCSA-N
MW271.72 g/mol
LogP3.40
Rot. Bonds5

About methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate

methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate (PubChem CID 103246433) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate
PubChem CID103246433
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Namemethyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate
SMILESCC/C(=C/CNc1ccc(Cl)c(F)c1)C(=O)OC
InChIInChI=1S/C13H15ClFNO2/c1-3-9(13(17)18-2)6-7-16-10-4-5-11(14)12(15)8-10/h4-6,8,16H,3,7H2,1-2H3/b9-6-
InChIKeyJDOXIRZFKOYAGF-TWGQIWQCSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate
CID 103237879
methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate
CID 103232175
methyl (Z)-4-(4-carbamoylanilino)-2-ethylbut-2-enoate
CID 103233248
methyl (Z)-2-ethyl-4-(2-fluoro-4-methylanilino)but-2-enoate
CID 103236318
methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate
CID 103242673
methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate
CID 22934794
methyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate
CID 70665556
3-(4-chloro-3-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104644162
methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate
CID 103262067
2-(4-chloro-3-fluoroanilino)-N-(4-methylphenyl)acetamide
CID 60536545
methyl (Z)-2-ethyl-4-(2-methylanilino)but-2-enoate
CID 103234978
methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate
CID 103235876

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate?
The IUPAC name of methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate (CID 103246433) is methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate is CC/C(=C/CNc1ccc(Cl)c(F)c1)C(=O)OC.
What is the InChIKey of methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate?
The InChIKey is JDOXIRZFKOYAGF-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-3-9(13(17)18-2)6-7-16-10-4-5-11(14)12(15)8-10/h4-6,8,16H,3,7H2,1-2H3/b9-6-.
What are the key properties of methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate?
methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate has a molecular weight of 271.72 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate is sourced from PubChem (CID 103246433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).