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

C13H17F2NO3 — CID 82944096

IUPAC2,3-difluoro-4-(3-propoxypropylamino)benzoic acid
SMILESCCCOCCCNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H17F2NO3/c1-2-7-19-8-3-6-16-10-5-4-9(13(17)18)11(14)12(10)15/h4-5,16H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyMULBAOZILKQHPA-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.89
Rot. Bonds8

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

2,3-difluoro-4-(3-propoxypropylamino)benzoic acid (PubChem CID 82944096) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2,3-difluoro-4-(3-propoxypropylamino)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-(3-propoxypropylamino)benzoic acid
PubChem CID82944096
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2,3-difluoro-4-(3-propoxypropylamino)benzoic acid
SMILESCCCOCCCNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H17F2NO3/c1-2-7-19-8-3-6-16-10-5-4-9(13(17)18)11(14)12(10)15/h4-5,16H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyMULBAOZILKQHPA-UHFFFAOYSA-N
XLogP2.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.89
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-(4-methoxybutylamino)benzoic acid
CID 79837707
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
4-methoxy-2-(3-propoxypropylamino)benzoic acid
CID 82947075
4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid
CID 106405084
2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid
CID 104700112
4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid
CID 79840391
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide
CID 107935247
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid
CID 106257639
4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid
CID 79840871
5-(3-propoxypropylamino)pyridine-2-carboxylic acid
CID 82947168

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(3-propoxypropylamino)benzoic acid?
The IUPAC name of 2,3-difluoro-4-(3-propoxypropylamino)benzoic acid (CID 82944096) is 2,3-difluoro-4-(3-propoxypropylamino)benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-(3-propoxypropylamino)benzoic acid?
The canonical SMILES for 2,3-difluoro-4-(3-propoxypropylamino)benzoic acid is CCCOCCCNc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(3-propoxypropylamino)benzoic acid?
The InChIKey is MULBAOZILKQHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-2-7-19-8-3-6-16-10-5-4-9(13(17)18)11(14)12(10)15/h4-5,16H,2-3,6-8H2,1H3,(H,17,18).
What are the key properties of 2,3-difluoro-4-(3-propoxypropylamino)benzoic acid?
2,3-difluoro-4-(3-propoxypropylamino)benzoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(3-propoxypropylamino)benzoic acid is sourced from PubChem (CID 82944096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).