5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid

C11H12F2N2O3 — CID 43696525

IUPAC5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid
SMILESNCCCC(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C11H12F2N2O3/c12-7-5-8(13)9(4-6(7)11(17)18)15-10(16)2-1-3-14/h4-5H,1-3,14H2,(H,15,16)(H,17,18)
InChIKeyXKZYYPYBENPKRJ-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.34
Rot. Bonds5

About 5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid

5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid (PubChem CID 43696525) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is 5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid
PubChem CID43696525
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid
SMILESNCCCC(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C11H12F2N2O3/c12-7-5-8(13)9(4-6(7)11(17)18)15-10(16)2-1-3-14/h4-5H,1-3,14H2,(H,15,16)(H,17,18)
InChIKeyXKZYYPYBENPKRJ-UHFFFAOYSA-N
XLogP1.34
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid
CID 43696510
5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid
CID 55203672
2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid
CID 112729277
5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
CID 63679678
5-(5-carbamoyl-2,4-difluoroanilino)-5-oxopentanoic acid
CID 60942030
5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid
CID 79472946
5-(4-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712178
4-amino-N-(4-bromo-2,5-difluorophenyl)butanamide
CID 107611740
4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid
CID 54868061
2-(6-aminohexanoylamino)-5-fluorobenzoic acid
CID 61157607
4-amino-N-(2,4-difluorophenyl)butanamide;hydrochloride
CID 119262959
5-[(2-aminoacetyl)amino]-2,4-difluorobenzamide
CID 43699282

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid?
The IUPAC name of 5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid (CID 43696525) is 5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid?
The canonical SMILES for 5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid is NCCCC(=O)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid?
The InChIKey is XKZYYPYBENPKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c12-7-5-8(13)9(4-6(7)11(17)18)15-10(16)2-1-3-14/h4-5H,1-3,14H2,(H,15,16)(H,17,18).
What are the key properties of 5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid?
5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid has a molecular weight of 258.22 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid is sourced from PubChem (CID 43696525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).