2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid

C9H6BrFN2O2 — CID 107532791

IUPAC2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
SMILESN#Cc1ccc(NCC(=O)O)c(F)c1Br
InChIInChI=1S/C9H6BrFN2O2/c10-8-5(3-12)1-2-6(9(8)11)13-4-7(14)15/h1-2,13H,4H2,(H,14,15)
InChIKeyTWVBTDRQSXICBJ-UHFFFAOYSA-N
MW273.06 g/mol
LogP1.96
Rot. Bonds3

About 2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid

2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid (PubChem CID 107532791) has the molecular formula C9H6BrFN2O2 and a molecular weight of 273.06 g/mol. Its IUPAC name is 2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
PubChem CID107532791
Molecular FormulaC9H6BrFN2O2
Molecular Weight273.06 g/mol
Exact Mass271.96
IUPAC Name2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
SMILESN#Cc1ccc(NCC(=O)O)c(F)c1Br
InChIInChI=1S/C9H6BrFN2O2/c10-8-5(3-12)1-2-6(9(8)11)13-4-7(14)15/h1-2,13H,4H2,(H,14,15)
InChIKeyTWVBTDRQSXICBJ-UHFFFAOYSA-N
XLogP1.96
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.06
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid
CID 107532788
2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide
CID 107533252
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
CID 130776363
3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 107533953
2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid
CID 107532911
3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide
CID 107533532
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 107533899
2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
CID 107534022
3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid
CID 107532933
2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid
CID 107532923

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid?
The IUPAC name of 2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid (CID 107532791) is 2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid.
What is the SMILES notation for 2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid?
The canonical SMILES for 2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid is N#Cc1ccc(NCC(=O)O)c(F)c1Br.
What is the InChIKey of 2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid?
The InChIKey is TWVBTDRQSXICBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN2O2/c10-8-5(3-12)1-2-6(9(8)11)13-4-7(14)15/h1-2,13H,4H2,(H,14,15).
What are the key properties of 2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid?
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid has a molecular weight of 273.06 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid is sourced from PubChem (CID 107532791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).