2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid

C8H10F2N2O3 — CID 103150548

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CCOCC(F)F)[nH]1
InChIInChI=1S/C8H10F2N2O3/c9-6(10)4-15-2-1-7-11-3-5(12-7)8(13)14/h3,6H,1-2,4H2,(H,11,12)(H,13,14)
InChIKeyADIDGXCFPFEEKV-UHFFFAOYSA-N
MW220.17 g/mol
LogP0.93
Rot. Bonds6

About 2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid

2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid (PubChem CID 103150548) has the molecular formula C8H10F2N2O3 and a molecular weight of 220.17 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid
PubChem CID103150548
Molecular FormulaC8H10F2N2O3
Molecular Weight220.17 g/mol
Exact Mass220.07
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CCOCC(F)F)[nH]1
InChIInChI=1S/C8H10F2N2O3/c9-6(10)4-15-2-1-7-11-3-5(12-7)8(13)14/h3,6H,1-2,4H2,(H,11,12)(H,13,14)
InChIKeyADIDGXCFPFEEKV-UHFFFAOYSA-N
XLogP0.93
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Imidazole-4-carboxylic acid
CID 14080
2-methyl-1H-imidazole-4-carboxylic acid
CID 73824
Ethyl 4(5)-imidazolecarboxylate
CID 99170
2-Amino-1H-imidazole-5-carboxylic acid
CID 541782
ethyl 2-methyl-1H-imidazole-4-carboxylate
CID 572715
Ethyl 2-amino-1H-imidazole-5-carboxylate
CID 573233
2-Isopropyl-1H-imidazole-4-carboxylic acid
CID 3011557
2-tert-butyl-1H-imidazole-4-carboxylic acid
CID 3011559
ethyl 4-(trifluoromethyl)-1H-imidazole-2-carboxylate
CID 67232218
2-Ethyl-1H-imidazole-4-carboxylic acid
CID 578816
2-cyclopentyl-1H-imidazole-4-carboxylic acid
CID 3011561
2-cyclohexyl-1H-imidazole-4-carboxylic acid
CID 3011562

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid (CID 103150548) is 2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid is O=C(O)c1cnc(CCOCC(F)F)[nH]1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is ADIDGXCFPFEEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O3/c9-6(10)4-15-2-1-7-11-3-5(12-7)8(13)14/h3,6H,1-2,4H2,(H,11,12)(H,13,14).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid?
2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 220.17 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 103150548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).