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

C12H15ClFNO2 — CID 115218595

IUPAC4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
SMILESCc1cc(Cl)c(N(C)CCCC(=O)O)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-8-6-9(13)11(7-10(8)14)15(2)5-3-4-12(16)17/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyMNIXHAQKLLNIRU-UHFFFAOYSA-N
MW259.71 g/mol
LogP3.09
Rot. Bonds5

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

4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid (PubChem CID 115218595) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid.

Molecular Properties

Compound Name4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
PubChem CID115218595
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
SMILESCc1cc(Cl)c(N(C)CCCC(=O)O)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-8-6-9(13)11(7-10(8)14)15(2)5-3-4-12(16)17/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyMNIXHAQKLLNIRU-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid
CID 117045167
N-(2-chloro-5-fluoro-4-methylphenyl)-4-hydroxy-N-methylbutanamide
CID 115162954
3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
CID 117042170
N-(2-chloro-5-fluoro-4-methylphenyl)-N-methyl-2-oxoacetamide
CID 115166166
5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid
CID 116937894
3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol
CID 115135295
4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 107303239
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
4-(3,5-dichloro-N-methylanilino)butanoic acid
CID 100520237
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711
5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid
CID 81045687
4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid
CID 62502073

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid?
The IUPAC name of 4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid (CID 115218595) is 4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid.
What is the SMILES notation for 4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid?
The canonical SMILES for 4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid is Cc1cc(Cl)c(N(C)CCCC(=O)O)cc1F.
What is the InChIKey of 4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid?
The InChIKey is MNIXHAQKLLNIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-8-6-9(13)11(7-10(8)14)15(2)5-3-4-12(16)17/h6-7H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid?
4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid has a molecular weight of 259.71 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid is sourced from PubChem (CID 115218595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).