4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid

C12H16FNO3 — CID 106699446

IUPAC4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid
SMILESCCOCCNCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H16FNO3/c1-2-17-6-5-14-8-9-3-4-10(12(15)16)11(13)7-9/h3-4,7,14H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyQTXFMRZRJDAZGQ-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.65
Rot. Bonds7

About 4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid

4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid (PubChem CID 106699446) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid
PubChem CID106699446
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid
SMILESCCOCCNCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H16FNO3/c1-2-17-6-5-14-8-9-3-4-10(12(15)16)11(13)7-9/h3-4,7,14H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyQTXFMRZRJDAZGQ-UHFFFAOYSA-N
XLogP1.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.65
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

4-[(ethoxyamino)methyl]-2-fluorobenzoic acid
CID 106700147
2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
CID 106700026
2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
CID 114187851
4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid
CID 106699780
2-fluoro-4-(propoxymethyl)benzoic acid
CID 18913749
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid
CID 106700205
4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid
CID 106699700
2-ethoxy-N-[(4-ethylphenyl)methyl]ethanamine
CID 43590757
2-bromo-4-[(2-ethoxyethylamino)methyl]phenol
CID 60956459
2-[2-[(3-fluoro-4-methylphenyl)methylamino]ethoxy]ethanol
CID 63646363
4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103230112

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid (CID 106699446) is 4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid is CCOCCNCc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid?
The InChIKey is QTXFMRZRJDAZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-2-17-6-5-14-8-9-3-4-10(12(15)16)11(13)7-9/h3-4,7,14H,2,5-6,8H2,1H3,(H,15,16).
What are the key properties of 4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid?
4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).