3-(2,2-difluoroethyl)-5-methylimidazole-4-carbonitrile

C7H7F2N3 — CID 58752973

IUPAC3-(2,2-difluoroethyl)-5-methylimidazole-4-carbonitrile
SMILESCc1ncn(CC(F)F)c1C#N
InChIInChI=1S/C7H7F2N3/c1-5-6(2-10)12(4-11-5)3-7(8)9/h4,7H,3H2,1H3
InChIKeySAULISGDZCWGQH-UHFFFAOYSA-N
MW171.15 g/mol
LogP1.33
Rot. Bonds2

About 3-(2,2-difluoroethyl)-5-methylimidazole-4-carbonitrile

3-(2,2-difluoroethyl)-5-methylimidazole-4-carbonitrile (PubChem CID 58752973) has the molecular formula C7H7F2N3 and a molecular weight of 171.15 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-5-methylimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-5-methylimidazole-4-carbonitrile
PubChem CID58752973
Molecular FormulaC7H7F2N3
Molecular Weight171.15 g/mol
Exact Mass171.06
IUPAC Name3-(2,2-difluoroethyl)-5-methylimidazole-4-carbonitrile
SMILESCc1ncn(CC(F)F)c1C#N
InChIInChI=1S/C7H7F2N3/c1-5-6(2-10)12(4-11-5)3-7(8)9/h4,7H,3H2,1H3
InChIKeySAULISGDZCWGQH-UHFFFAOYSA-N
XLogP1.33
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-5-methylimidazole-4-carbonitrile?
The IUPAC name of 3-(2,2-difluoroethyl)-5-methylimidazole-4-carbonitrile (CID 58752973) is 3-(2,2-difluoroethyl)-5-methylimidazole-4-carbonitrile.
What is the SMILES notation for 3-(2,2-difluoroethyl)-5-methylimidazole-4-carbonitrile?
The canonical SMILES for 3-(2,2-difluoroethyl)-5-methylimidazole-4-carbonitrile is Cc1ncn(CC(F)F)c1C#N.
What is the InChIKey of 3-(2,2-difluoroethyl)-5-methylimidazole-4-carbonitrile?
The InChIKey is SAULISGDZCWGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3/c1-5-6(2-10)12(4-11-5)3-7(8)9/h4,7H,3H2,1H3.
What are the key properties of 3-(2,2-difluoroethyl)-5-methylimidazole-4-carbonitrile?
3-(2,2-difluoroethyl)-5-methylimidazole-4-carbonitrile has a molecular weight of 171.15 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-5-methylimidazole-4-carbonitrile is sourced from PubChem (CID 58752973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).