3-(fluoromethyl)-4H-imidazol-5-one

C4H5FN2O — CID 123471626

IUPAC3-(fluoromethyl)-4H-imidazol-5-one
SMILESO=C1CN(CF)C=N1
InChIInChI=1S/C4H5FN2O/c5-2-7-1-4(8)6-3-7/h3H,1-2H2
InChIKeyLMDGXPDEYRFUGN-UHFFFAOYSA-N
MW116.09 g/mol
LogP-0.22
Rot. Bonds1

About 3-(fluoromethyl)-4H-imidazol-5-one

3-(fluoromethyl)-4H-imidazol-5-one (PubChem CID 123471626) has the molecular formula C4H5FN2O and a molecular weight of 116.09 g/mol. Its IUPAC name is 3-(fluoromethyl)-4H-imidazol-5-one.

Molecular Properties

Compound Name3-(fluoromethyl)-4H-imidazol-5-one
PubChem CID123471626
Molecular FormulaC4H5FN2O
Molecular Weight116.09 g/mol
Exact Mass116.04
IUPAC Name3-(fluoromethyl)-4H-imidazol-5-one
SMILESO=C1CN(CF)C=N1
InChIInChI=1S/C4H5FN2O/c5-2-7-1-4(8)6-3-7/h3H,1-2H2
InChIKeyLMDGXPDEYRFUGN-UHFFFAOYSA-N
XLogP-0.22
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.09
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-4H-imidazol-5-one?
The IUPAC name of 3-(fluoromethyl)-4H-imidazol-5-one (CID 123471626) is 3-(fluoromethyl)-4H-imidazol-5-one.
What is the SMILES notation for 3-(fluoromethyl)-4H-imidazol-5-one?
The canonical SMILES for 3-(fluoromethyl)-4H-imidazol-5-one is O=C1CN(CF)C=N1.
What is the InChIKey of 3-(fluoromethyl)-4H-imidazol-5-one?
The InChIKey is LMDGXPDEYRFUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5FN2O/c5-2-7-1-4(8)6-3-7/h3H,1-2H2.
What are the key properties of 3-(fluoromethyl)-4H-imidazol-5-one?
3-(fluoromethyl)-4H-imidazol-5-one has a molecular weight of 116.09 g/mol, XLogP of -0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-4H-imidazol-5-one is sourced from PubChem (CID 123471626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).