4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid

C13H13FN2O2 — CID 63072890

IUPAC4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid
SMILESCCc1nccn1Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H13FN2O2/c1-2-12-15-5-6-16(12)8-10-4-3-9(13(17)18)7-11(10)14/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyCYTGSAOAOPPERL-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.33
Rot. Bonds4

About 4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid

4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid (PubChem CID 63072890) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid
PubChem CID63072890
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid
SMILESCCc1nccn1Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H13FN2O2/c1-2-12-15-5-6-16(12)8-10-4-3-9(13(17)18)7-11(10)14/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyCYTGSAOAOPPERL-UHFFFAOYSA-N
XLogP2.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

[4-[(2-ethylimidazol-1-yl)methyl]-3-fluorophenyl]methanamine
CID 61402521
[5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid
CID 54970735
4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80730496
1-[4-ethoxy-3-[(2-ethylimidazol-1-yl)methyl]phenyl]ethanone
CID 61404928
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63067186
3-fluoro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid
CID 104735515
1-(3,4-difluorophenyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79744270
(3,4-difluorophenyl)-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90561564
N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 62221262
3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide
CID 116618428
methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82561071
3-amino-4-(2-ethylimidazol-1-yl)benzoic acid
CID 61405550

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid (CID 63072890) is 4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid is CCc1nccn1Cc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid?
The InChIKey is CYTGSAOAOPPERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-2-12-15-5-6-16(12)8-10-4-3-9(13(17)18)7-11(10)14/h3-7H,2,8H2,1H3,(H,17,18).
What are the key properties of 4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid?
4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid has a molecular weight of 248.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 63072890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).