ethyl 1-(difluoromethyl)imidazole-2-carboxylate

C7H8F2N2O2 — CID 122546711

IUPACethyl 1-(difluoromethyl)imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1C(F)F
InChIInChI=1S/C7H8F2N2O2/c1-2-13-6(12)5-10-3-4-11(5)7(8)9/h3-4,7H,2H2,1H3
InChIKeyTZMRIUJTWAFOGB-UHFFFAOYSA-N
MW190.15 g/mol
LogP1.45
Rot. Bonds3

About ethyl 1-(difluoromethyl)imidazole-2-carboxylate

ethyl 1-(difluoromethyl)imidazole-2-carboxylate (PubChem CID 122546711) has the molecular formula C7H8F2N2O2 and a molecular weight of 190.15 g/mol. Its IUPAC name is ethyl 1-(difluoromethyl)imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(difluoromethyl)imidazole-2-carboxylate
PubChem CID122546711
Molecular FormulaC7H8F2N2O2
Molecular Weight190.15 g/mol
Exact Mass190.06
IUPAC Nameethyl 1-(difluoromethyl)imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1C(F)F
InChIInChI=1S/C7H8F2N2O2/c1-2-13-6(12)5-10-3-4-11(5)7(8)9/h3-4,7H,2H2,1H3
InChIKeyTZMRIUJTWAFOGB-UHFFFAOYSA-N
XLogP1.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-1H-imidazole-2-carboxylic acid
CID 557678
(2-Methyl-imidazol-1-yl)-acetic acid
CID 650088
ethyl 1H-imidazole-2-carboxylate
CID 549404
ethyl 2-(1H-imidazol-1-yl)acetate
CID 3798501
1-Propylimidazole-2-carboxylic acid
CID 64137870
ethyl 1-methyl-1H-imidazole-2-carboxylate
CID 4261883
1-isopropyl-1H-imidazole-2-carboxylic acid
CID 55252644
Methyl 1H-imidazol-1-ylacetate
CID 557332
1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
1,3-Dimethylimidazolium-2-carboxylate
CID 11513760
1-Ethyl-1H-imidazole-2-carboxylic acid
CID 2113911
1-(Oxetan-3-yl)imidazole-2-carboxylic acid
CID 84731726

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(difluoromethyl)imidazole-2-carboxylate?
The IUPAC name of ethyl 1-(difluoromethyl)imidazole-2-carboxylate (CID 122546711) is ethyl 1-(difluoromethyl)imidazole-2-carboxylate.
What is the SMILES notation for ethyl 1-(difluoromethyl)imidazole-2-carboxylate?
The canonical SMILES for ethyl 1-(difluoromethyl)imidazole-2-carboxylate is CCOC(=O)c1nccn1C(F)F.
What is the InChIKey of ethyl 1-(difluoromethyl)imidazole-2-carboxylate?
The InChIKey is TZMRIUJTWAFOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2/c1-2-13-6(12)5-10-3-4-11(5)7(8)9/h3-4,7H,2H2,1H3.
What are the key properties of ethyl 1-(difluoromethyl)imidazole-2-carboxylate?
ethyl 1-(difluoromethyl)imidazole-2-carboxylate has a molecular weight of 190.15 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(difluoromethyl)imidazole-2-carboxylate is sourced from PubChem (CID 122546711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).