1-(difluoromethyl)imidazole-4-carboxylic acid

C5H4F2N2O2 — CID 136575659

IUPAC1-(difluoromethyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(C(F)F)cn1
InChIInChI=1S/C5H4F2N2O2/c6-5(7)9-1-3(4(10)11)8-2-9/h1-2,5H,(H,10,11)
InChIKeyWHISGEJHNNSDQN-UHFFFAOYSA-N
MW162.10 g/mol
LogP0.98
Rot. Bonds2

About 1-(difluoromethyl)imidazole-4-carboxylic acid

1-(difluoromethyl)imidazole-4-carboxylic acid (PubChem CID 136575659) has the molecular formula C5H4F2N2O2 and a molecular weight of 162.10 g/mol. Its IUPAC name is 1-(difluoromethyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(difluoromethyl)imidazole-4-carboxylic acid
PubChem CID136575659
Molecular FormulaC5H4F2N2O2
Molecular Weight162.10 g/mol
Exact Mass162.02
IUPAC Name1-(difluoromethyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(C(F)F)cn1
InChIInChI=1S/C5H4F2N2O2/c6-5(7)9-1-3(4(10)11)8-2-9/h1-2,5H,(H,10,11)
InChIKeyWHISGEJHNNSDQN-UHFFFAOYSA-N
XLogP0.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.10
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(difluoromethyl)imidazole-4-carboxylic acid (CID 136575659) is 1-(difluoromethyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(difluoromethyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(difluoromethyl)imidazole-4-carboxylic acid is O=C(O)c1cn(C(F)F)cn1.
What is the InChIKey of 1-(difluoromethyl)imidazole-4-carboxylic acid?
The InChIKey is WHISGEJHNNSDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O2/c6-5(7)9-1-3(4(10)11)8-2-9/h1-2,5H,(H,10,11).
What are the key properties of 1-(difluoromethyl)imidazole-4-carboxylic acid?
1-(difluoromethyl)imidazole-4-carboxylic acid has a molecular weight of 162.10 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 136575659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).