3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid

C12H12FN3O2 — CID 62648859

IUPAC3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid
SMILESO=C(O)c1cccc(F)c1NCCn1ccnc1
InChIInChI=1S/C12H12FN3O2/c13-10-3-1-2-9(12(17)18)11(10)15-5-7-16-6-4-14-8-16/h1-4,6,8,15H,5,7H2,(H,17,18)
InChIKeyDQIUQYIBWNVGAC-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.83
Rot. Bonds5

About 3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid

3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid (PubChem CID 62648859) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid
PubChem CID62648859
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid
SMILESO=C(O)c1cccc(F)c1NCCn1ccnc1
InChIInChI=1S/C12H12FN3O2/c13-10-3-1-2-9(12(17)18)11(10)15-5-7-16-6-4-14-8-16/h1-4,6,8,15H,5,7H2,(H,17,18)
InChIKeyDQIUQYIBWNVGAC-UHFFFAOYSA-N
XLogP1.83
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-difluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 62649023
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2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid
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4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
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2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid
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2-(3-imidazol-1-ylpropylcarbamoyl)pyridine-3-carboxylic acid
CID 19155028
5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 54951052
3-fluoro-2-(4-hydroxybutylamino)benzoic acid
CID 106842392
3-fluoro-2-(2-phenylethylamino)benzoic acid
CID 62650969
3-fluoro-N-(2-imidazol-1-ylethyl)pyridine-4-carboxamide
CID 115645510
(2-fluorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
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CID 62564347

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid?
The IUPAC name of 3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid (CID 62648859) is 3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid?
The canonical SMILES for 3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid is O=C(O)c1cccc(F)c1NCCn1ccnc1.
What is the InChIKey of 3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid?
The InChIKey is DQIUQYIBWNVGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-10-3-1-2-9(12(17)18)11(10)15-5-7-16-6-4-14-8-16/h1-4,6,8,15H,5,7H2,(H,17,18).
What are the key properties of 3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid?
3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid has a molecular weight of 249.25 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid is sourced from PubChem (CID 62648859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).