methyl 4-(2,5-difluoroanilino)butanoate

C11H13F2NO2 — CID 43377845

IUPACmethyl 4-(2,5-difluoroanilino)butanoate
SMILESCOC(=O)CCCNc1cc(F)ccc1F
InChIInChI=1S/C11H13F2NO2/c1-16-11(15)3-2-6-14-10-7-8(12)4-5-9(10)13/h4-5,7,14H,2-3,6H2,1H3
InChIKeyTWSRPFHQVLJLNP-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.33
Rot. Bonds5

About methyl 4-(2,5-difluoroanilino)butanoate

methyl 4-(2,5-difluoroanilino)butanoate (PubChem CID 43377845) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl 4-(2,5-difluoroanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-difluoroanilino)butanoate
PubChem CID43377845
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Namemethyl 4-(2,5-difluoroanilino)butanoate
SMILESCOC(=O)CCCNc1cc(F)ccc1F
InChIInChI=1S/C11H13F2NO2/c1-16-11(15)3-2-6-14-10-7-8(12)4-5-9(10)13/h4-5,7,14H,2-3,6H2,1H3
InChIKeyTWSRPFHQVLJLNP-UHFFFAOYSA-N
XLogP2.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.33
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 6-(2,5-difluoroanilino)hexanoate
CID 82538918
methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916
methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
CID 55145548
methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980
methyl 4-(2-fluoroanilino)butanoate
CID 43377911
methyl 2-(2,5-difluoroanilino)acetate
CID 28574625
methyl 4-(2-cyano-4-fluoroanilino)butanoate
CID 82015683
methyl 4-(2,5-difluoro-4-methylanilino)butanoate
CID 103585526
methyl 4-(3,4-difluoroanilino)butanoate
CID 43377896
methyl 6-(2,3,4-trifluoroanilino)hexanoate
CID 82538898
2,5-difluoro-N-(2-methoxyethyl)aniline
CID 28574542
methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
CID 43377855

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-difluoroanilino)butanoate?
The IUPAC name of methyl 4-(2,5-difluoroanilino)butanoate (CID 43377845) is methyl 4-(2,5-difluoroanilino)butanoate.
What is the SMILES notation for methyl 4-(2,5-difluoroanilino)butanoate?
The canonical SMILES for methyl 4-(2,5-difluoroanilino)butanoate is COC(=O)CCCNc1cc(F)ccc1F.
What is the InChIKey of methyl 4-(2,5-difluoroanilino)butanoate?
The InChIKey is TWSRPFHQVLJLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-16-11(15)3-2-6-14-10-7-8(12)4-5-9(10)13/h4-5,7,14H,2-3,6H2,1H3.
What are the key properties of methyl 4-(2,5-difluoroanilino)butanoate?
methyl 4-(2,5-difluoroanilino)butanoate has a molecular weight of 229.23 g/mol, XLogP of 2.33, 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-difluoroanilino)butanoate is sourced from PubChem (CID 43377845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).