ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate

C13H15FN2O3 — CID 103247889

IUPACethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H15FN2O3/c1-2-19-13(18)6-11(17)8-16-10-3-4-12(14)9(5-10)7-15/h3-5,11,16-17H,2,6,8H2,1H3
InChIKeyOOHKXSXTCRTADW-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.42
Rot. Bonds6

About ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate

ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate (PubChem CID 103247889) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate
PubChem CID103247889
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Nameethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H15FN2O3/c1-2-19-13(18)6-11(17)8-16-10-3-4-12(14)9(5-10)7-15/h3-5,11,16-17H,2,6,8H2,1H3
InChIKeyOOHKXSXTCRTADW-UHFFFAOYSA-N
XLogP1.42
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate 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-(3-cyano-4-fluoroanilino)-2-methylpropanoate
CID 62316630
2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile
CID 55058015
methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate
CID 103247896
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
butyl 2-(3-cyano-4-fluoroanilino)acetate
CID 62316814
ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate
CID 107575620
ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate
CID 107936566
2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile
CID 63899643
ethyl 3-hydroxy-4-(3-iodoanilino)butanoate
CID 103236703
ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate
CID 107789170

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate (CID 103247889) is ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate is CCOC(=O)CC(O)CNc1ccc(F)c(C#N)c1.
What is the InChIKey of ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate?
The InChIKey is OOHKXSXTCRTADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-2-19-13(18)6-11(17)8-16-10-3-4-12(14)9(5-10)7-15/h3-5,11,16-17H,2,6,8H2,1H3.
What are the key properties of ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate?
ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate has a molecular weight of 266.27 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate is sourced from PubChem (CID 103247889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).