butyl 2-(3-cyano-4-fluoroanilino)acetate

C13H15FN2O2 — CID 62316814

IUPACbutyl 2-(3-cyano-4-fluoroanilino)acetate
SMILESCCCCOC(=O)CNc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H15FN2O2/c1-2-3-6-18-13(17)9-16-11-4-5-12(14)10(7-11)8-15/h4-5,7,16H,2-3,6,9H2,1H3
InChIKeyHXTHRQRBOGVXKB-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.45
Rot. Bonds6

About butyl 2-(3-cyano-4-fluoroanilino)acetate

butyl 2-(3-cyano-4-fluoroanilino)acetate (PubChem CID 62316814) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is butyl 2-(3-cyano-4-fluoroanilino)acetate.

Molecular Properties

Compound Namebutyl 2-(3-cyano-4-fluoroanilino)acetate
PubChem CID62316814
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Namebutyl 2-(3-cyano-4-fluoroanilino)acetate
SMILESCCCCOC(=O)CNc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H15FN2O2/c1-2-3-6-18-13(17)9-16-11-4-5-12(14)10(7-11)8-15/h4-5,7,16H,2-3,6,9H2,1H3
InChIKeyHXTHRQRBOGVXKB-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

butyl 2-(3,4-difluoroanilino)acetate
CID 54917881
butyl 2-(3-chloro-4-fluoroanilino)acetate
CID 83109062
butyl 2-(3-bromo-4-fluoroanilino)acetate
CID 104777302
ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate
CID 62316630
N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide
CID 62317351
butyl 2-(4-methylsulfanylanilino)acetate
CID 54917733
ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate
CID 103247889
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
butyl 2-(3-acetamidoanilino)acetate
CID 54917754
butyl 2-(1,3-dihydro-2-benzofuran-5-ylamino)acetate
CID 114262495
methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate
CID 103247896
butyl 2-(4-propan-2-yloxyanilino)acetate
CID 60822958

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-cyano-4-fluoroanilino)acetate?
The IUPAC name of butyl 2-(3-cyano-4-fluoroanilino)acetate (CID 62316814) is butyl 2-(3-cyano-4-fluoroanilino)acetate.
What is the SMILES notation for butyl 2-(3-cyano-4-fluoroanilino)acetate?
The canonical SMILES for butyl 2-(3-cyano-4-fluoroanilino)acetate is CCCCOC(=O)CNc1ccc(F)c(C#N)c1.
What is the InChIKey of butyl 2-(3-cyano-4-fluoroanilino)acetate?
The InChIKey is HXTHRQRBOGVXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-2-3-6-18-13(17)9-16-11-4-5-12(14)10(7-11)8-15/h4-5,7,16H,2-3,6,9H2,1H3.
What are the key properties of butyl 2-(3-cyano-4-fluoroanilino)acetate?
butyl 2-(3-cyano-4-fluoroanilino)acetate 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 butyl 2-(3-cyano-4-fluoroanilino)acetate is sourced from PubChem (CID 62316814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).