ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate

C13H15FN2O2 — CID 62316630

IUPACethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate
SMILESCCOC(=O)C(C)CNc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H15FN2O2/c1-3-18-13(17)9(2)8-16-11-4-5-12(14)10(6-11)7-15/h4-6,9,16H,3,8H2,1-2H3
InChIKeyODKBDHGVHWWWOR-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.31
Rot. Bonds5

About ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate

ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate (PubChem CID 62316630) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate
PubChem CID62316630
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Nameethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate
SMILESCCOC(=O)C(C)CNc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H15FN2O2/c1-3-18-13(17)9(2)8-16-11-4-5-12(14)10(6-11)7-15/h4-6,9,16H,3,8H2,1-2H3
InChIKeyODKBDHGVHWWWOR-UHFFFAOYSA-N
XLogP2.31
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate
CID 107789170
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate
CID 103247889
methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate
CID 103247896
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
butyl 2-(3-cyano-4-fluoroanilino)acetate
CID 62316814
2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile
CID 55058015
N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide
CID 62317351
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
ethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate
CID 107364733
2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile
CID 63899643
5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide
CID 113440983

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate?
The IUPAC name of ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate (CID 62316630) is ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate?
The canonical SMILES for ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate is CCOC(=O)C(C)CNc1ccc(F)c(C#N)c1.
What is the InChIKey of ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate?
The InChIKey is ODKBDHGVHWWWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-3-18-13(17)9(2)8-16-11-4-5-12(14)10(6-11)7-15/h4-6,9,16H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate?
ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate has a molecular weight of 250.27 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate is sourced from PubChem (CID 62316630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).