methyl 3-(difluoromethyl)imidazole-4-carboxylate

C6H6F2N2O2 — CID 164914816

IUPACmethyl 3-(difluoromethyl)imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1C(F)F
InChIInChI=1S/C6H6F2N2O2/c1-12-5(11)4-2-9-3-10(4)6(7)8/h2-3,6H,1H3
InChIKeyBEJHWRDLHFOFBF-UHFFFAOYSA-N
MW176.12 g/mol
LogP1.06
Rot. Bonds2

About methyl 3-(difluoromethyl)imidazole-4-carboxylate

methyl 3-(difluoromethyl)imidazole-4-carboxylate (PubChem CID 164914816) has the molecular formula C6H6F2N2O2 and a molecular weight of 176.12 g/mol. Its IUPAC name is methyl 3-(difluoromethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(difluoromethyl)imidazole-4-carboxylate
PubChem CID164914816
Molecular FormulaC6H6F2N2O2
Molecular Weight176.12 g/mol
Exact Mass176.04
IUPAC Namemethyl 3-(difluoromethyl)imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1C(F)F
InChIInChI=1S/C6H6F2N2O2/c1-12-5(11)4-2-9-3-10(4)6(7)8/h2-3,6H,1H3
InChIKeyBEJHWRDLHFOFBF-UHFFFAOYSA-N
XLogP1.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1H-imidazole-5-carboxylate
CID 565661
Ethyl 4(5)-imidazolecarboxylate
CID 99170
1-methyl-1H-imidazole-4-carboxylic acid
CID 541509
Methyl 1-methyl-1H-imidazole-5-carboxylate
CID 2736896
1-methyl-1H-imidazole-5-carboxylic acid
CID 2773507
Ethyl 2-amino-1H-imidazole-5-carboxylate
CID 573233
Methyl 3-methyl-2-nitro-3H-imidazole-4-carboxylate
CID 100484
1,3-Dimethylimidazolium-4-carboxylate
CID 479951
Methyl 1-methyl-1H-imidazole-4-carboxylate
CID 2773510
2-Amino-3-methyl-3H-imidazole-4-carboxylic acid ethyl ester
CID 21503744
2-Amino-3-methyl-3H-imidazole-4-carboxylic acid methyl ester
CID 327546
methyl 2-amino-1H-imidazole-4-carboxylate
CID 588062

Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethyl)imidazole-4-carboxylate?
The IUPAC name of methyl 3-(difluoromethyl)imidazole-4-carboxylate (CID 164914816) is methyl 3-(difluoromethyl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-(difluoromethyl)imidazole-4-carboxylate?
The canonical SMILES for methyl 3-(difluoromethyl)imidazole-4-carboxylate is COC(=O)c1cncn1C(F)F.
What is the InChIKey of methyl 3-(difluoromethyl)imidazole-4-carboxylate?
The InChIKey is BEJHWRDLHFOFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2/c1-12-5(11)4-2-9-3-10(4)6(7)8/h2-3,6H,1H3.
What are the key properties of methyl 3-(difluoromethyl)imidazole-4-carboxylate?
methyl 3-(difluoromethyl)imidazole-4-carboxylate has a molecular weight of 176.12 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethyl)imidazole-4-carboxylate is sourced from PubChem (CID 164914816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).