4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid

C12H11FN2O2 — CID 83853828

IUPAC4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid
SMILESCn1ccnc1C(F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H11FN2O2/c1-15-7-6-14-11(15)10(13)8-2-4-9(5-3-8)12(16)17/h2-7,10H,1H3,(H,16,17)
InChIKeyAFENHZCPFAIFCA-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.18
Rot. Bonds3

About 4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid

4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid (PubChem CID 83853828) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid
PubChem CID83853828
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid
SMILESCn1ccnc1C(F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H11FN2O2/c1-15-7-6-14-11(15)10(13)8-2-4-9(5-3-8)12(16)17/h2-7,10H,1H3,(H,16,17)
InChIKeyAFENHZCPFAIFCA-UHFFFAOYSA-N
XLogP2.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[fluoro-(1-methylimidazol-2-yl)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

Related Compounds

4-(1-methylimidazol-2-yl)benzoic acid
CID 23009409
3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid
CID 117096768
4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid
CID 122034999
2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione
CID 132532355
(2R)-2-amino-2-(1-methylimidazol-2-yl)acetic acid
CID 26597297
(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methanol
CID 26722436
3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 82486458
[(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate
CID 40730816
4-(difluoromethoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 25324448
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-iodobenzamide
CID 46685190
4-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzene-1,4-dicarboxamide
CID 51272974
N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide
CID 110429504

Frequently Asked Questions

What is the IUPAC name of 4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid (CID 83853828) is 4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid is Cn1ccnc1C(F)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid?
The InChIKey is AFENHZCPFAIFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-15-7-6-14-11(15)10(13)8-2-4-9(5-3-8)12(16)17/h2-7,10H,1H3,(H,16,17).
What are the key properties of 4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid?
4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid has a molecular weight of 234.23 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 83853828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).