1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid

C13H11FN4O2 — CID 107498634

IUPAC1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid
SMILESN#Cc1cc(F)ccc1NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C13H11FN4O2/c14-10-1-2-11(9(5-10)6-15)16-3-4-18-7-12(13(19)20)17-8-18/h1-2,5,7-8,16H,3-4H2,(H,19,20)
InChIKeyBWHOIZLGHGTHPA-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.70
Rot. Bonds5

About 1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid

1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107498634) has the molecular formula C13H11FN4O2 and a molecular weight of 274.26 g/mol. Its IUPAC name is 1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid
PubChem CID107498634
Molecular FormulaC13H11FN4O2
Molecular Weight274.26 g/mol
Exact Mass274.09
IUPAC Name1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid
SMILESN#Cc1cc(F)ccc1NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C13H11FN4O2/c14-10-1-2-11(9(5-10)6-15)16-3-4-18-7-12(13(19)20)17-8-18/h1-2,5,7-8,16H,3-4H2,(H,19,20)
InChIKeyBWHOIZLGHGTHPA-UHFFFAOYSA-N
XLogP1.70
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-fluoro-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498582
1-[2-[(4-cyano-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498964
1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498770
1-[2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498571
5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile
CID 63673453
7-(2-cyano-4-fluoroanilino)heptanoic acid
CID 63663443
6-(2-cyano-4-fluoroanilino)hexanoic acid
CID 63663440
1-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497236
4-(2-cyano-4-fluoroanilino)butanamide
CID 55248881
methyl 4-(2-cyano-4-fluoroanilino)butanoate
CID 82015683
4-(2-cyano-4-fluoroanilino)-N-methylbutanamide
CID 82015205
1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid
CID 107499109

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid (CID 107498634) is 1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid is N#Cc1cc(F)ccc1NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is BWHOIZLGHGTHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2/c14-10-1-2-11(9(5-10)6-15)16-3-4-18-7-12(13(19)20)17-8-18/h1-2,5,7-8,16H,3-4H2,(H,19,20).
What are the key properties of 1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid?
1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 274.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107498634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).