3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid

C12H15ClFNO2 — CID 117042170

IUPAC3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
SMILESCc1cc(Cl)c(N(C)C(C)CC(=O)O)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-7-4-9(13)11(6-10(7)14)15(3)8(2)5-12(16)17/h4,6,8H,5H2,1-3H3,(H,16,17)
InChIKeyWLZLQZVRNZVTGF-UHFFFAOYSA-N
MW259.71 g/mol
LogP3.09
Rot. Bonds4

About 3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid

3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid (PubChem CID 117042170) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid.

Molecular Properties

Compound Name3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
PubChem CID117042170
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
SMILESCc1cc(Cl)c(N(C)C(C)CC(=O)O)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-7-4-9(13)11(6-10(7)14)15(3)8(2)5-12(16)17/h4,6,8H,5H2,1-3H3,(H,16,17)
InChIKeyWLZLQZVRNZVTGF-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-difluoro-N-methylanilino)butanoic acid
CID 82115485
4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
CID 115218595
3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid
CID 117042160
N-(2-chloro-5-fluoro-4-methylphenyl)-N-methyl-2-oxoacetamide
CID 115166166
2-(2-chloro-4-fluoro-5-methylphenyl)acetic acid
CID 119005832
N-(2-chloro-5-fluoro-4-methylphenyl)-4-hydroxy-N-methylbutanamide
CID 115162954
3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid
CID 116942886
4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid
CID 117045167
2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid
CID 116852479
4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid
CID 115219795
5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid
CID 79731840
3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol
CID 115135295

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid?
The IUPAC name of 3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid (CID 117042170) is 3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid.
What is the SMILES notation for 3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid?
The canonical SMILES for 3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid is Cc1cc(Cl)c(N(C)C(C)CC(=O)O)cc1F.
What is the InChIKey of 3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid?
The InChIKey is WLZLQZVRNZVTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-7-4-9(13)11(6-10(7)14)15(3)8(2)5-12(16)17/h4,6,8H,5H2,1-3H3,(H,16,17).
What are the key properties of 3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid?
3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid has a molecular weight of 259.71 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid is sourced from PubChem (CID 117042170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).