4-methoxybutyl 5-amino-2,4-difluorobenzoate

C12H15F2NO3 — CID 113437092

IUPAC4-methoxybutyl 5-amino-2,4-difluorobenzoate
SMILESCOCCCCOC(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C12H15F2NO3/c1-17-4-2-3-5-18-12(16)8-6-11(15)10(14)7-9(8)13/h6-7H,2-5,15H2,1H3
InChIKeyTYIMCANOWZQYBE-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.13
Rot. Bonds6

About 4-methoxybutyl 5-amino-2,4-difluorobenzoate

4-methoxybutyl 5-amino-2,4-difluorobenzoate (PubChem CID 113437092) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 4-methoxybutyl 5-amino-2,4-difluorobenzoate.

Molecular Properties

Compound Name4-methoxybutyl 5-amino-2,4-difluorobenzoate
PubChem CID113437092
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name4-methoxybutyl 5-amino-2,4-difluorobenzoate
SMILESCOCCCCOC(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C12H15F2NO3/c1-17-4-2-3-5-18-12(16)8-6-11(15)10(14)7-9(8)13/h6-7H,2-5,15H2,1H3
InChIKeyTYIMCANOWZQYBE-UHFFFAOYSA-N
XLogP2.13
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815800
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
[4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate
CID 63891251
6-hydroxyhexyl 4-amino-2,5-difluorobenzoate
CID 107706260
2-propan-2-yloxyethyl 5-amino-2,4-difluorobenzoate
CID 61278271
5-amino-2,4-difluoro-N,N-bis(2-methoxyethyl)benzamide
CID 61095461
heptyl 5-amino-2-bromo-4-fluorobenzoate
CID 63447062
3-methoxypropyl 2-fluoro-5-sulfanylbenzoate
CID 107018250
(3-cyano-3-methylbutyl) 5-amino-2,4-difluorobenzoate
CID 65252479
3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate
CID 61492769
3-methoxypropyl 2-fluorobenzoate
CID 63297243
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547

Frequently Asked Questions

What is the IUPAC name of 4-methoxybutyl 5-amino-2,4-difluorobenzoate?
The IUPAC name of 4-methoxybutyl 5-amino-2,4-difluorobenzoate (CID 113437092) is 4-methoxybutyl 5-amino-2,4-difluorobenzoate.
What is the SMILES notation for 4-methoxybutyl 5-amino-2,4-difluorobenzoate?
The canonical SMILES for 4-methoxybutyl 5-amino-2,4-difluorobenzoate is COCCCCOC(=O)c1cc(N)c(F)cc1F.
What is the InChIKey of 4-methoxybutyl 5-amino-2,4-difluorobenzoate?
The InChIKey is TYIMCANOWZQYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-17-4-2-3-5-18-12(16)8-6-11(15)10(14)7-9(8)13/h6-7H,2-5,15H2,1H3.
What are the key properties of 4-methoxybutyl 5-amino-2,4-difluorobenzoate?
4-methoxybutyl 5-amino-2,4-difluorobenzoate has a molecular weight of 259.25 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutyl 5-amino-2,4-difluorobenzoate is sourced from PubChem (CID 113437092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).