methyl 6-(2,5-difluoroanilino)hexanoate

C13H17F2NO2 — CID 82538918

IUPACmethyl 6-(2,5-difluoroanilino)hexanoate
SMILESCOC(=O)CCCCCNc1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO2/c1-18-13(17)5-3-2-4-8-16-12-9-10(14)6-7-11(12)15/h6-7,9,16H,2-5,8H2,1H3
InChIKeyKGKRJPLGSYWTNL-UHFFFAOYSA-N
MW257.28 g/mol
LogP3.11
Rot. Bonds7

About methyl 6-(2,5-difluoroanilino)hexanoate

methyl 6-(2,5-difluoroanilino)hexanoate (PubChem CID 82538918) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 6-(2,5-difluoroanilino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(2,5-difluoroanilino)hexanoate
PubChem CID82538918
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Namemethyl 6-(2,5-difluoroanilino)hexanoate
SMILESCOC(=O)CCCCCNc1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO2/c1-18-13(17)5-3-2-4-8-16-12-9-10(14)6-7-11(12)15/h6-7,9,16H,2-5,8H2,1H3
InChIKeyKGKRJPLGSYWTNL-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 53.11
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-(2,5-difluoroanilino)butanoate
CID 43377845
methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916
methyl 6-(2,3,4-trifluoroanilino)hexanoate
CID 82538898
methyl 2-(2,5-difluoroanilino)acetate
CID 28574625
methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
CID 55145548
methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980
2,5-difluoro-N-hexylaniline
CID 28877091
methyl 4-(2-fluoroanilino)butanoate
CID 43377911
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
2,5-difluoro-N-(2-methoxyethyl)aniline
CID 28574542

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,5-difluoroanilino)hexanoate?
The IUPAC name of methyl 6-(2,5-difluoroanilino)hexanoate (CID 82538918) is methyl 6-(2,5-difluoroanilino)hexanoate.
What is the SMILES notation for methyl 6-(2,5-difluoroanilino)hexanoate?
The canonical SMILES for methyl 6-(2,5-difluoroanilino)hexanoate is COC(=O)CCCCCNc1cc(F)ccc1F.
What is the InChIKey of methyl 6-(2,5-difluoroanilino)hexanoate?
The InChIKey is KGKRJPLGSYWTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-18-13(17)5-3-2-4-8-16-12-9-10(14)6-7-11(12)15/h6-7,9,16H,2-5,8H2,1H3.
What are the key properties of methyl 6-(2,5-difluoroanilino)hexanoate?
methyl 6-(2,5-difluoroanilino)hexanoate has a molecular weight of 257.28 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,5-difluoroanilino)hexanoate is sourced from PubChem (CID 82538918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).