5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid

C13H13FN2O2 — CID 107880972

IUPAC5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid
SMILESCc1ncn(Cc2ccc(F)c(C(=O)O)c2)c1C
InChIInChI=1S/C13H13FN2O2/c1-8-9(2)16(7-15-8)6-10-3-4-12(14)11(5-10)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeySVWYLCFSUSQHER-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.39
Rot. Bonds3

About 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid

5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid (PubChem CID 107880972) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid
PubChem CID107880972
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid
SMILESCc1ncn(Cc2ccc(F)c(C(=O)O)c2)c1C
InChIInChI=1S/C13H13FN2O2/c1-8-9(2)16(7-15-8)6-10-3-4-12(14)11(5-10)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeySVWYLCFSUSQHER-UHFFFAOYSA-N
XLogP2.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 114012086
2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114012243
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880971
2-fluoro-5-[(4-oxoquinazolin-1-yl)methyl]benzoic acid
CID 134322867
5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 114012248
4-[(4,5-dimethylimidazol-1-yl)methyl]phenol
CID 116621780
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
CID 82303624
5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
CID 107880943
1-[3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107456554
2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 107880974
4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid
CID 62350360
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid (CID 107880972) is 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid is Cc1ncn(Cc2ccc(F)c(C(=O)O)c2)c1C.
What is the InChIKey of 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid?
The InChIKey is SVWYLCFSUSQHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-8-9(2)16(7-15-8)6-10-3-4-12(14)11(5-10)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid?
5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid has a molecular weight of 248.26 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107880972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).