methyl 4-(2,5-difluoro-4-methylanilino)butanoate

C12H15F2NO2 — CID 103585526

IUPACmethyl 4-(2,5-difluoro-4-methylanilino)butanoate
SMILESCOC(=O)CCCNc1cc(F)c(C)cc1F
InChIInChI=1S/C12H15F2NO2/c1-8-6-10(14)11(7-9(8)13)15-5-3-4-12(16)17-2/h6-7,15H,3-5H2,1-2H3
InChIKeyJNKSPULVTMPUHY-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.64
Rot. Bonds5

About methyl 4-(2,5-difluoro-4-methylanilino)butanoate

methyl 4-(2,5-difluoro-4-methylanilino)butanoate (PubChem CID 103585526) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is methyl 4-(2,5-difluoro-4-methylanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-difluoro-4-methylanilino)butanoate
PubChem CID103585526
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Namemethyl 4-(2,5-difluoro-4-methylanilino)butanoate
SMILESCOC(=O)CCCNc1cc(F)c(C)cc1F
InChIInChI=1S/C12H15F2NO2/c1-8-6-10(14)11(7-9(8)13)15-5-3-4-12(16)17-2/h6-7,15H,3-5H2,1-2H3
InChIKeyJNKSPULVTMPUHY-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916
methyl 4-(2,5-difluoroanilino)butanoate
CID 43377845
methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
CID 103594320
methyl 4-(2-fluoroanilino)butanoate
CID 43377911
ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate
CID 103590466
methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
CID 55145548
methyl 6-(2,5-difluoroanilino)hexanoate
CID 82538918
N-[2-(2,5-difluoro-4-methylanilino)ethyl]acetamide
CID 107530150
methyl 4-(3,4-difluoroanilino)butanoate
CID 43377896
2,5-difluoro-4-methyl-N-(4-methylpentyl)aniline
CID 103585744
5-(2,5-difluoro-4-methylanilino)-N'-hydroxypentanimidamide
CID 103586293
methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-difluoro-4-methylanilino)butanoate?
The IUPAC name of methyl 4-(2,5-difluoro-4-methylanilino)butanoate (CID 103585526) is methyl 4-(2,5-difluoro-4-methylanilino)butanoate.
What is the SMILES notation for methyl 4-(2,5-difluoro-4-methylanilino)butanoate?
The canonical SMILES for methyl 4-(2,5-difluoro-4-methylanilino)butanoate is COC(=O)CCCNc1cc(F)c(C)cc1F.
What is the InChIKey of methyl 4-(2,5-difluoro-4-methylanilino)butanoate?
The InChIKey is JNKSPULVTMPUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-8-6-10(14)11(7-9(8)13)15-5-3-4-12(16)17-2/h6-7,15H,3-5H2,1-2H3.
What are the key properties of methyl 4-(2,5-difluoro-4-methylanilino)butanoate?
methyl 4-(2,5-difluoro-4-methylanilino)butanoate has a molecular weight of 243.25 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-difluoro-4-methylanilino)butanoate is sourced from PubChem (CID 103585526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).