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

C10H11F2NO3 — CID 79837878

IUPAC2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
SMILESCOCCNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C10H11F2NO3/c1-16-5-4-13-7-3-2-6(10(14)15)8(11)9(7)12/h2-3,13H,4-5H2,1H3,(H,14,15)
InChIKeyFHTXCEBXQAHQQM-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.72
Rot. Bonds5

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

2,3-difluoro-4-(2-methoxyethylamino)benzoic acid (PubChem CID 79837878) has the molecular formula C10H11F2NO3 and a molecular weight of 231.20 g/mol. Its IUPAC name is 2,3-difluoro-4-(2-methoxyethylamino)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
PubChem CID79837878
Molecular FormulaC10H11F2NO3
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
SMILESCOCCNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C10H11F2NO3/c1-16-5-4-13-7-3-2-6(10(14)15)8(11)9(7)12/h2-3,13H,4-5H2,1H3,(H,14,15)
InChIKeyFHTXCEBXQAHQQM-UHFFFAOYSA-N
XLogP1.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.72
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-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid
CID 106257639
4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid
CID 79840391
2,3-difluoro-4-(3-propoxypropylamino)benzoic acid
CID 82944096
4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid
CID 106405084
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
CID 83205058
methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
CID 104762460
5-amino-2-(2-methoxyethylamino)benzoic acid
CID 60988686
methyl 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzoate
CID 79834893
2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
CID 106431100
4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79834671

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(2-methoxyethylamino)benzoic acid?
The IUPAC name of 2,3-difluoro-4-(2-methoxyethylamino)benzoic acid (CID 79837878) is 2,3-difluoro-4-(2-methoxyethylamino)benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-(2-methoxyethylamino)benzoic acid?
The canonical SMILES for 2,3-difluoro-4-(2-methoxyethylamino)benzoic acid is COCCNc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(2-methoxyethylamino)benzoic acid?
The InChIKey is FHTXCEBXQAHQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO3/c1-16-5-4-13-7-3-2-6(10(14)15)8(11)9(7)12/h2-3,13H,4-5H2,1H3,(H,14,15).
What are the key properties of 2,3-difluoro-4-(2-methoxyethylamino)benzoic acid?
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid has a molecular weight of 231.20 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2-methoxyethylamino)benzoic acid is sourced from PubChem (CID 79837878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).