2,3-difluoro-4-(4-methoxybutylamino)benzoic acid

C12H15F2NO3 — CID 79837707

IUPAC2,3-difluoro-4-(4-methoxybutylamino)benzoic acid
SMILESCOCCCCNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H15F2NO3/c1-18-7-3-2-6-15-9-5-4-8(12(16)17)10(13)11(9)14/h4-5,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyMZPYJDRDZREXDB-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.50
Rot. Bonds7

About 2,3-difluoro-4-(4-methoxybutylamino)benzoic acid

2,3-difluoro-4-(4-methoxybutylamino)benzoic acid (PubChem CID 79837707) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 2,3-difluoro-4-(4-methoxybutylamino)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-(4-methoxybutylamino)benzoic acid
PubChem CID79837707
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name2,3-difluoro-4-(4-methoxybutylamino)benzoic acid
SMILESCOCCCCNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H15F2NO3/c1-18-7-3-2-6-15-9-5-4-8(12(16)17)10(13)11(9)14/h4-5,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyMZPYJDRDZREXDB-UHFFFAOYSA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
2,3-difluoro-4-(3-propoxypropylamino)benzoic acid
CID 82944096
2,3,4-trifluoro-N-(4-methoxybutyl)aniline
CID 115735659
2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid
CID 106257639
2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide
CID 107935247
3-fluoro-4-(4-methoxybutylamino)benzoic acid
CID 62710161
2-(4-methoxybutylamino)-4-methylbenzoic acid
CID 62710496
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530
4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid
CID 79840391
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate
CID 115326260
4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid
CID 106405084

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(4-methoxybutylamino)benzoic acid?
The IUPAC name of 2,3-difluoro-4-(4-methoxybutylamino)benzoic acid (CID 79837707) is 2,3-difluoro-4-(4-methoxybutylamino)benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-(4-methoxybutylamino)benzoic acid?
The canonical SMILES for 2,3-difluoro-4-(4-methoxybutylamino)benzoic acid is COCCCCNc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(4-methoxybutylamino)benzoic acid?
The InChIKey is MZPYJDRDZREXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-18-7-3-2-6-15-9-5-4-8(12(16)17)10(13)11(9)14/h4-5,15H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 2,3-difluoro-4-(4-methoxybutylamino)benzoic acid?
2,3-difluoro-4-(4-methoxybutylamino)benzoic acid has a molecular weight of 259.25 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(4-methoxybutylamino)benzoic acid is sourced from PubChem (CID 79837707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).