ethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate

C12H15ClFNO2 — CID 107364733

IUPACethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate
SMILESCCOC(=O)C(C)CNc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-3-17-12(16)8(2)7-15-11-5-9(13)4-10(14)6-11/h4-6,8,15H,3,7H2,1-2H3
InChIKeyWZHHDEXFDQBSRP-UHFFFAOYSA-N
MW259.71 g/mol
LogP3.09
Rot. Bonds5

About ethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate

ethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate (PubChem CID 107364733) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is ethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate
PubChem CID107364733
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Nameethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate
SMILESCCOC(=O)C(C)CNc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-3-17-12(16)8(2)7-15-11-5-9(13)4-10(14)6-11/h4-6,8,15H,3,7H2,1-2H3
InChIKeyWZHHDEXFDQBSRP-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(3-chloro-5-fluoroanilino)propanoate
CID 107364886
3-chloro-N-(2,2-dimethoxyethyl)-5-fluoroaniline
CID 107364290
ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate
CID 62316630
2-(3-chloro-5-fluoroanilino)-N-(2-methylpropyl)acetamide
CID 107365239
2-(3-chloro-5-fluoroanilino)-N-(3-methylbutan-2-yl)acetamide
CID 103773234
2-(3-chloro-5-fluoroanilino)-N-propylacetamide
CID 103773177
methyl 3-(2,6-dichloro-4-fluoroanilino)-2-methylpropanoate
CID 83079185
1-N-(3-chloro-5-fluorophenyl)-2-methylpropane-1,2-diamine
CID 130589138
3-(3-chloro-5-fluoroanilino)-N-ethylpropanamide
CID 107365336
ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate
CID 171247936
ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate
CID 107371228
3-chloro-N-decyl-5-fluoroaniline
CID 107365499

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate?
The IUPAC name of ethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate (CID 107364733) is ethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate?
The canonical SMILES for ethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate is CCOC(=O)C(C)CNc1cc(F)cc(Cl)c1.
What is the InChIKey of ethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate?
The InChIKey is WZHHDEXFDQBSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-3-17-12(16)8(2)7-15-11-5-9(13)4-10(14)6-11/h4-6,8,15H,3,7H2,1-2H3.
What are the key properties of ethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate?
ethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate has a molecular weight of 259.71 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate is sourced from PubChem (CID 107364733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).