4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid

C13H12F3N3O2 — CID 62709977

IUPAC4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NCCn2ccnc2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)11-7-9(1-2-10(11)12(20)21)18-4-6-19-5-3-17-8-19/h1-3,5,7-8,18H,4,6H2,(H,20,21)
InChIKeyJDLFEHBUUOTRDD-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.71
Rot. Bonds5

About 4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid

4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 62709977) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID62709977
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NCCn2ccnc2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)11-7-9(1-2-10(11)12(20)21)18-4-6-19-5-3-17-8-19/h1-3,5,7-8,18H,4,6H2,(H,20,21)
InChIKeyJDLFEHBUUOTRDD-UHFFFAOYSA-N
XLogP2.71
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid
CID 62945455
2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid
CID 107281777
4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711712
4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62710278
4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 28994097
3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 62648859
5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 54951052
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
5-(3-imidazol-1-ylpropylamino)pyridine-3-carboxylic acid
CID 82535210
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749
4-(2-sulfamoylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711833
3-fluoro-N-(2-imidazol-1-ylethyl)aniline
CID 62564347

Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid (CID 62709977) is 4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(NCCn2ccnc2)cc1C(F)(F)F.
What is the InChIKey of 4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is JDLFEHBUUOTRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)11-7-9(1-2-10(11)12(20)21)18-4-6-19-5-3-17-8-19/h1-3,5,7-8,18H,4,6H2,(H,20,21).
What are the key properties of 4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid?
4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 299.25 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62709977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).