2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid

C11H9BrFN3O3 — CID 107532788

IUPAC2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid
SMILESN#Cc1ccc(NCC(=O)NCC(=O)O)c(F)c1Br
InChIInChI=1S/C11H9BrFN3O3/c12-10-6(3-14)1-2-7(11(10)13)15-4-8(17)16-5-9(18)19/h1-2,15H,4-5H2,(H,16,17)(H,18,19)
InChIKeyGTTZUHDFYSTCIG-UHFFFAOYSA-N
MW330.11 g/mol
LogP1.07
Rot. Bonds5

About 2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid

2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid (PubChem CID 107532788) has the molecular formula C11H9BrFN3O3 and a molecular weight of 330.11 g/mol. Its IUPAC name is 2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid
PubChem CID107532788
Molecular FormulaC11H9BrFN3O3
Molecular Weight330.11 g/mol
Exact Mass328.98
IUPAC Name2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid
SMILESN#Cc1ccc(NCC(=O)NCC(=O)O)c(F)c1Br
InChIInChI=1S/C11H9BrFN3O3/c12-10-6(3-14)1-2-7(11(10)13)15-4-8(17)16-5-9(18)19/h1-2,15H,4-5H2,(H,16,17)(H,18,19)
InChIKeyGTTZUHDFYSTCIG-UHFFFAOYSA-N
XLogP1.07
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.11
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide
CID 107533252
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide
CID 107533532
3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 107533953
2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
CID 130776363
2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid
CID 81299645
2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid
CID 107532911
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid (CID 107532788) is 2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid is N#Cc1ccc(NCC(=O)NCC(=O)O)c(F)c1Br.
What is the InChIKey of 2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid?
The InChIKey is GTTZUHDFYSTCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O3/c12-10-6(3-14)1-2-7(11(10)13)15-4-8(17)16-5-9(18)19/h1-2,15H,4-5H2,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid?
2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid has a molecular weight of 330.11 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid is sourced from PubChem (CID 107532788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).