5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid

C13H13F2N3O2 — CID 66132571

IUPAC5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid
SMILESCCn1cncc1CNc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C13H13F2N3O2/c1-2-18-7-16-5-8(18)6-17-12-3-9(13(19)20)10(14)4-11(12)15/h3-5,7,17H,2,6H2,1H3,(H,19,20)
InChIKeyWXQQYJXMRDHQEM-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.49
Rot. Bonds5

About 5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid

5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid (PubChem CID 66132571) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid
PubChem CID66132571
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid
SMILESCCn1cncc1CNc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C13H13F2N3O2/c1-2-18-7-16-5-8(18)6-17-12-3-9(13(19)20)10(14)4-11(12)15/h3-5,7,17H,2,6H2,1H3,(H,19,20)
InChIKeyWXQQYJXMRDHQEM-UHFFFAOYSA-N
XLogP2.49
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline
CID 66118850
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
7-[(3-ethylimidazol-4-yl)methylamino]-6-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 66133394
5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid
CID 66415345
1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone
CID 165037777
5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid
CID 106528385
5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 62346258
N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline
CID 66134402
2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 81410924
2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline
CID 83076377
2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile
CID 82016694
2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid
CID 63646043

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid (CID 66132571) is 5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid is CCn1cncc1CNc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid?
The InChIKey is WXQQYJXMRDHQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-2-18-7-16-5-8(18)6-17-12-3-9(13(19)20)10(14)4-11(12)15/h3-5,7,17H,2,6H2,1H3,(H,19,20).
What are the key properties of 5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid?
5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 66132571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).