4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid

C14H20FNO3 — CID 82965404

IUPAC4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
SMILESCOCCN(Cc1cc(C(=O)O)ccc1F)C(C)C
InChIInChI=1S/C14H20FNO3/c1-10(2)16(6-7-19-3)9-12-8-11(14(17)18)4-5-13(12)15/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyIRVWCOSILZEFGB-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.38
Rot. Bonds7

About 4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid

4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid (PubChem CID 82965404) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
PubChem CID82965404
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
SMILESCOCCN(Cc1cc(C(=O)O)ccc1F)C(C)C
InChIInChI=1S/C14H20FNO3/c1-10(2)16(6-7-19-3)9-12-8-11(14(17)18)4-5-13(12)15/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyIRVWCOSILZEFGB-UHFFFAOYSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid (CID 82965404) is 4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid is COCCN(Cc1cc(C(=O)O)ccc1F)C(C)C.
What is the InChIKey of 4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid?
The InChIKey is IRVWCOSILZEFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-10(2)16(6-7-19-3)9-12-8-11(14(17)18)4-5-13(12)15/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid?
4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 82965404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).