ethyl 4-(3-cyano-5-fluoroanilino)butanoate

C13H15FN2O2 — CID 102816596

IUPACethyl 4-(3-cyano-5-fluoroanilino)butanoate
SMILESCCOC(=O)CCCNc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H15FN2O2/c1-2-18-13(17)4-3-5-16-12-7-10(9-15)6-11(14)8-12/h6-8,16H,2-5H2,1H3
InChIKeyNHXHKBGOEWIVTL-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.45
Rot. Bonds6

About ethyl 4-(3-cyano-5-fluoroanilino)butanoate

ethyl 4-(3-cyano-5-fluoroanilino)butanoate (PubChem CID 102816596) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is ethyl 4-(3-cyano-5-fluoroanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-cyano-5-fluoroanilino)butanoate
PubChem CID102816596
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Nameethyl 4-(3-cyano-5-fluoroanilino)butanoate
SMILESCCOC(=O)CCCNc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H15FN2O2/c1-2-18-13(17)4-3-5-16-12-7-10(9-15)6-11(14)8-12/h6-8,16H,2-5H2,1H3
InChIKeyNHXHKBGOEWIVTL-UHFFFAOYSA-N
XLogP2.45
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-amino-4-cyanoanilino)butanoate
CID 64577491
ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
CID 170471265
ethyl 3-(3-chloro-5-fluoroanilino)propanoate
CID 107364886
3-[2-(ethylamino)ethylamino]-5-fluorobenzonitrile
CID 102818911
ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate
CID 60648303
3-fluoro-5-(pent-4-ynylamino)benzonitrile
CID 106222300
3-(2-ethoxypropylamino)-5-fluorobenzonitrile
CID 102817349
2-(3-cyano-5-fluoroanilino)-N-propan-2-ylacetamide
CID 102815411
ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate
CID 65100634
ethyl 4-(4-carbamoylanilino)butanoate
CID 60679098
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
CID 102664608

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyano-5-fluoroanilino)butanoate?
The IUPAC name of ethyl 4-(3-cyano-5-fluoroanilino)butanoate (CID 102816596) is ethyl 4-(3-cyano-5-fluoroanilino)butanoate.
What is the SMILES notation for ethyl 4-(3-cyano-5-fluoroanilino)butanoate?
The canonical SMILES for ethyl 4-(3-cyano-5-fluoroanilino)butanoate is CCOC(=O)CCCNc1cc(F)cc(C#N)c1.
What is the InChIKey of ethyl 4-(3-cyano-5-fluoroanilino)butanoate?
The InChIKey is NHXHKBGOEWIVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-2-18-13(17)4-3-5-16-12-7-10(9-15)6-11(14)8-12/h6-8,16H,2-5H2,1H3.
What are the key properties of ethyl 4-(3-cyano-5-fluoroanilino)butanoate?
ethyl 4-(3-cyano-5-fluoroanilino)butanoate has a molecular weight of 250.27 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyano-5-fluoroanilino)butanoate is sourced from PubChem (CID 102816596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).