5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid

C12H13F2NO3 — CID 103584588

IUPAC5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid
SMILESCc1cc(F)c(NC(=O)CCCC(=O)O)cc1F
InChIInChI=1S/C12H13F2NO3/c1-7-5-9(14)10(6-8(7)13)15-11(16)3-2-4-12(17)18/h5-6H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyGHCVQKRMQQEMNJ-UHFFFAOYSA-N
MW257.24 g/mol
LogP2.47
Rot. Bonds5

About 5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid

5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid (PubChem CID 103584588) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid
PubChem CID103584588
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid
SMILESCc1cc(F)c(NC(=O)CCCC(=O)O)cc1F
InChIInChI=1S/C12H13F2NO3/c1-7-5-9(14)10(6-8(7)13)15-11(16)3-2-4-12(17)18/h5-6H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyGHCVQKRMQQEMNJ-UHFFFAOYSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 17283084
5-(5-chloro-2-fluoroanilino)-5-oxopentanoic acid
CID 43396605
5-(5-carbamoyl-2,4-difluoroanilino)-5-oxopentanoic acid
CID 60942030
5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid
CID 60708181
5-(5-carbamoyl-3-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 60940811
5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid
CID 82036907
5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid
CID 27407074
5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid
CID 115163822
4-(4-carboxybutanoylamino)-3-methylbenzoic acid
CID 2223782
4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid
CID 6470807
4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid
CID 43396222
1-[2-(2,5-difluoro-4-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 103584581

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid (CID 103584588) is 5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid is Cc1cc(F)c(NC(=O)CCCC(=O)O)cc1F.
What is the InChIKey of 5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid?
The InChIKey is GHCVQKRMQQEMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-7-5-9(14)10(6-8(7)13)15-11(16)3-2-4-12(17)18/h5-6H,2-4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid?
5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid has a molecular weight of 257.24 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 103584588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).