2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid

C11H9F2N3O2 — CID 79840872

IUPAC2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2cnc[nH]2)c(F)c1F
InChIInChI=1S/C11H9F2N3O2/c12-9-7(11(17)18)1-2-8(10(9)13)15-4-6-3-14-5-16-6/h1-3,5,15H,4H2,(H,14,16)(H,17,18)
InChIKeyBJEYIUVUTOTUCY-UHFFFAOYSA-N
MW253.21 g/mol
LogP2.00
Rot. Bonds4

About 2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid

2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid (PubChem CID 79840872) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is 2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid
PubChem CID79840872
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2cnc[nH]2)c(F)c1F
InChIInChI=1S/C11H9F2N3O2/c12-9-7(11(17)18)1-2-8(10(9)13)15-4-6-3-14-5-16-6/h1-3,5,15H,4H2,(H,14,16)(H,17,18)
InChIKeyBJEYIUVUTOTUCY-UHFFFAOYSA-N
XLogP2.00
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-difluoro-4-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106419123
4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid
CID 81093298
2-chloro-4-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
CID 62762095
2-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
CID 62761211
4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid
CID 106042688
2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 79837694
methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate
CID 62761924
2,3-difluoro-4-[(6-methyl-2-pyridinyl)methylamino]benzoic acid
CID 79838578
2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid
CID 115412307
2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144082
4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 79838569
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid?
The IUPAC name of 2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid (CID 79840872) is 2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid?
The canonical SMILES for 2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCc2cnc[nH]2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid?
The InChIKey is BJEYIUVUTOTUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c12-9-7(11(17)18)1-2-8(10(9)13)15-4-6-3-14-5-16-6/h1-3,5,15H,4H2,(H,14,16)(H,17,18).
What are the key properties of 2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid?
2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid has a molecular weight of 253.21 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid is sourced from PubChem (CID 79840872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).