4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid

C12H14F2N2O3 — CID 43473485

IUPAC4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid
SMILESO=C(O)CCCNCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2O3/c13-8-3-4-10(9(14)6-8)16-11(17)7-15-5-1-2-12(18)19/h3-4,6,15H,1-2,5,7H2,(H,16,17)(H,18,19)
InChIKeyHESMFPSURJDILY-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.36
Rot. Bonds7

About 4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid

4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid (PubChem CID 43473485) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid
PubChem CID43473485
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid
SMILESO=C(O)CCCNCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2O3/c13-8-3-4-10(9(14)6-8)16-11(17)7-15-5-1-2-12(18)19/h3-4,6,15H,1-2,5,7H2,(H,16,17)(H,18,19)
InChIKeyHESMFPSURJDILY-UHFFFAOYSA-N
XLogP1.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluorophenyl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119673290
2-(2,4-difluoroanilino)-N-(2,4-difluorophenyl)acetamide
CID 109011050
4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid
CID 43473555
4-[(2,4-difluorophenyl)methylamino]butanoic acid
CID 60782740
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 2732308
5-(4-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 17283084
2-[(4-chlorophenyl)methylamino]-N-(2,4-difluorophenyl)acetamide
CID 4555124
4-amino-N-(2,4-difluorophenyl)butanamide;hydrochloride
CID 119262959
N'-(2,4-difluorophenyl)-N-(4-fluorophenyl)propanediamide
CID 108954847
N-(2,4-difluorophenyl)-2-[2-(2-methoxyphenyl)ethylamino]acetamide
CID 109000719
N-(2,4-difluorophenyl)hexanamide
CID 3484261
2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylbutylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4215969

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid (CID 43473485) is 4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid is O=C(O)CCCNCC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid?
The InChIKey is HESMFPSURJDILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c13-8-3-4-10(9(14)6-8)16-11(17)7-15-5-1-2-12(18)19/h3-4,6,15H,1-2,5,7H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid?
4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid has a molecular weight of 272.25 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 43473485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).