3-(2,2-difluoroethyl)-4H-imidazol-5-one

C5H6F2N2O — CID 173378889

IUPAC3-(2,2-difluoroethyl)-4H-imidazol-5-one
SMILESO=C1CN(CC(F)F)C=N1
InChIInChI=1S/C5H6F2N2O/c6-4(7)1-9-2-5(10)8-3-9/h3-4H,1-2H2
InChIKeyMDRSRAHDVFZNPW-UHFFFAOYSA-N
MW148.11 g/mol
LogP0.12
Rot. Bonds2

About 3-(2,2-difluoroethyl)-4H-imidazol-5-one

3-(2,2-difluoroethyl)-4H-imidazol-5-one (PubChem CID 173378889) has the molecular formula C5H6F2N2O and a molecular weight of 148.11 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-4H-imidazol-5-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-4H-imidazol-5-one
PubChem CID173378889
Molecular FormulaC5H6F2N2O
Molecular Weight148.11 g/mol
Exact Mass148.04
IUPAC Name3-(2,2-difluoroethyl)-4H-imidazol-5-one
SMILESO=C1CN(CC(F)F)C=N1
InChIInChI=1S/C5H6F2N2O/c6-4(7)1-9-2-5(10)8-3-9/h3-4H,1-2H2
InChIKeyMDRSRAHDVFZNPW-UHFFFAOYSA-N
XLogP0.12
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.11
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-4H-imidazol-5-one?
The IUPAC name of 3-(2,2-difluoroethyl)-4H-imidazol-5-one (CID 173378889) is 3-(2,2-difluoroethyl)-4H-imidazol-5-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-4H-imidazol-5-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-4H-imidazol-5-one is O=C1CN(CC(F)F)C=N1.
What is the InChIKey of 3-(2,2-difluoroethyl)-4H-imidazol-5-one?
The InChIKey is MDRSRAHDVFZNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2N2O/c6-4(7)1-9-2-5(10)8-3-9/h3-4H,1-2H2.
What are the key properties of 3-(2,2-difluoroethyl)-4H-imidazol-5-one?
3-(2,2-difluoroethyl)-4H-imidazol-5-one has a molecular weight of 148.11 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-4H-imidazol-5-one is sourced from PubChem (CID 173378889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).