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

C13H13FN2O3 — CID 117096768

IUPAC3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid
SMILESCC(Oc1ccc(C(=O)O)cc1F)c1nccn1C
InChIInChI=1S/C13H13FN2O3/c1-8(12-15-5-6-16(12)2)19-11-4-3-9(13(17)18)7-10(11)14/h3-8H,1-2H3,(H,17,18)
InChIKeyKGBFVZWDIPNFHG-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.40
Rot. Bonds4

About 3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid

3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid (PubChem CID 117096768) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid
PubChem CID117096768
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid
SMILESCC(Oc1ccc(C(=O)O)cc1F)c1nccn1C
InChIInChI=1S/C13H13FN2O3/c1-8(12-15-5-6-16(12)2)19-11-4-3-9(13(17)18)7-10(11)14/h3-8H,1-2H3,(H,17,18)
InChIKeyKGBFVZWDIPNFHG-UHFFFAOYSA-N
XLogP2.40
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluoro-4-propan-2-yloxyphenyl)-(1-methylimidazol-2-yl)methanone
CID 82485496
4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid
CID 83853828
3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 107689821
3-methoxy-4-[1-(1-methylimidazol-2-yl)ethoxy]benzaldehyde
CID 117052364
[2-[1-(1-methylimidazol-2-yl)ethoxy]phenyl]methanamine
CID 117052114
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile
CID 117052836
[(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate
CID 40730816
3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one
CID 146009340
4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid
CID 114530978
2-(2-fluorophenoxy)-1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46957886

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid?
The IUPAC name of 3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid (CID 117096768) is 3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid is CC(Oc1ccc(C(=O)O)cc1F)c1nccn1C.
What is the InChIKey of 3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid?
The InChIKey is KGBFVZWDIPNFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-8(12-15-5-6-16(12)2)19-11-4-3-9(13(17)18)7-10(11)14/h3-8H,1-2H3,(H,17,18).
What are the key properties of 3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid?
3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid has a molecular weight of 264.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid is sourced from PubChem (CID 117096768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).