1-(2,2-difluoroethyl)imidazole-4-carboxylic acid

C6H6F2N2O2 — CID 126974065

IUPAC1-(2,2-difluoroethyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(F)F)cn1
InChIInChI=1S/C6H6F2N2O2/c7-5(8)2-10-1-4(6(11)12)9-3-10/h1,3,5H,2H2,(H,11,12)
InChIKeyBKLMVULEVIHCQB-UHFFFAOYSA-N
MW176.12 g/mol
LogP0.85
Rot. Bonds3

About 1-(2,2-difluoroethyl)imidazole-4-carboxylic acid

1-(2,2-difluoroethyl)imidazole-4-carboxylic acid (PubChem CID 126974065) has the molecular formula C6H6F2N2O2 and a molecular weight of 176.12 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)imidazole-4-carboxylic acid
PubChem CID126974065
Molecular FormulaC6H6F2N2O2
Molecular Weight176.12 g/mol
Exact Mass176.04
IUPAC Name1-(2,2-difluoroethyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(F)F)cn1
InChIInChI=1S/C6H6F2N2O2/c7-5(8)2-10-1-4(6(11)12)9-3-10/h1,3,5H,2H2,(H,11,12)
InChIKeyBKLMVULEVIHCQB-UHFFFAOYSA-N
XLogP0.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)imidazole-4-carboxylic acid (CID 126974065) is 1-(2,2-difluoroethyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)imidazole-4-carboxylic acid is O=C(O)c1cn(CC(F)F)cn1.
What is the InChIKey of 1-(2,2-difluoroethyl)imidazole-4-carboxylic acid?
The InChIKey is BKLMVULEVIHCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2/c7-5(8)2-10-1-4(6(11)12)9-3-10/h1,3,5H,2H2,(H,11,12).
What are the key properties of 1-(2,2-difluoroethyl)imidazole-4-carboxylic acid?
1-(2,2-difluoroethyl)imidazole-4-carboxylic acid has a molecular weight of 176.12 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 126974065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).