5-(3-fluorophenyl)-4-(hydroxymethyl)-3,3-dimethyl-1H-imidazol-3-ium-2-one

C12H14FN2O2+ — CID 123419863

IUPAC5-(3-fluorophenyl)-4-(hydroxymethyl)-3,3-dimethyl-1H-imidazol-3-ium-2-one
SMILESC[N+]1(C)C(=O)NC(c2cccc(F)c2)=C1CO
InChIInChI=1S/C12H13FN2O2/c1-15(2)10(7-16)11(14-12(15)17)8-4-3-5-9(13)6-8/h3-6,16H,7H2,1-2H3/p+1
InChIKeyBZCUCLHUDUUHEH-UHFFFAOYSA-O
MW237.25 g/mol
LogP1.29
Rot. Bonds2

About 5-(3-fluorophenyl)-4-(hydroxymethyl)-3,3-dimethyl-1H-imidazol-3-ium-2-one

5-(3-fluorophenyl)-4-(hydroxymethyl)-3,3-dimethyl-1H-imidazol-3-ium-2-one (PubChem CID 123419863) has the molecular formula C12H14FN2O2+ and a molecular weight of 237.25 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-4-(hydroxymethyl)-3,3-dimethyl-1H-imidazol-3-ium-2-one.

Molecular Properties

Compound Name5-(3-fluorophenyl)-4-(hydroxymethyl)-3,3-dimethyl-1H-imidazol-3-ium-2-one
PubChem CID123419863
Molecular FormulaC12H14FN2O2+
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name5-(3-fluorophenyl)-4-(hydroxymethyl)-3,3-dimethyl-1H-imidazol-3-ium-2-one
SMILESC[N+]1(C)C(=O)NC(c2cccc(F)c2)=C1CO
InChIInChI=1S/C12H13FN2O2/c1-15(2)10(7-16)11(14-12(15)17)8-4-3-5-9(13)6-8/h3-6,16H,7H2,1-2H3/p+1
InChIKeyBZCUCLHUDUUHEH-UHFFFAOYSA-O
XLogP1.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)methyl]-4-hydroxy-1H-imidazol-2-one
CID 123693463
1-(2-Hydroxyethyl)-4-phenyl-4-imidazolin-2-one
CID 12534478
1-(2-Methoxyethyl)-4-phenyl-4-imidazolin-2-one
CID 12803422
3-ethyl-4-hydroxy-5-phenyl-1H-imidazol-2-one
CID 57047240
1-Benzyl-3-(1-hydroxypropan-2-yl)urea
CID 47159506
N'-(2,3-difluorobenzyl)-N-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)urea
CID 119074352
4-(3,4-Difluorophenyl)-6-(methoxymethyl)-3,5-dimethyl-1,4-dihydropyrimidin-2-one
CID 18740755
3-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-one
CID 20229661
1-[[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea
CID 57012206
1-[1-[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-1-hydroxyurea
CID 57013220
1-[[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-4-yl]methyl]-1-hydroxyurea
CID 57095982
1-[[3-(4-Fluorophenyl)-5-methyl-2,5-dihydro-1,2-oxazol-4-yl]methyl]-1-hydroxyurea
CID 57161067

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-4-(hydroxymethyl)-3,3-dimethyl-1H-imidazol-3-ium-2-one?
The IUPAC name of 5-(3-fluorophenyl)-4-(hydroxymethyl)-3,3-dimethyl-1H-imidazol-3-ium-2-one (CID 123419863) is 5-(3-fluorophenyl)-4-(hydroxymethyl)-3,3-dimethyl-1H-imidazol-3-ium-2-one.
What is the SMILES notation for 5-(3-fluorophenyl)-4-(hydroxymethyl)-3,3-dimethyl-1H-imidazol-3-ium-2-one?
The canonical SMILES for 5-(3-fluorophenyl)-4-(hydroxymethyl)-3,3-dimethyl-1H-imidazol-3-ium-2-one is C[N+]1(C)C(=O)NC(c2cccc(F)c2)=C1CO.
What is the InChIKey of 5-(3-fluorophenyl)-4-(hydroxymethyl)-3,3-dimethyl-1H-imidazol-3-ium-2-one?
The InChIKey is BZCUCLHUDUUHEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13FN2O2/c1-15(2)10(7-16)11(14-12(15)17)8-4-3-5-9(13)6-8/h3-6,16H,7H2,1-2H3/p+1.
What are the key properties of 5-(3-fluorophenyl)-4-(hydroxymethyl)-3,3-dimethyl-1H-imidazol-3-ium-2-one?
5-(3-fluorophenyl)-4-(hydroxymethyl)-3,3-dimethyl-1H-imidazol-3-ium-2-one has a molecular weight of 237.25 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-4-(hydroxymethyl)-3,3-dimethyl-1H-imidazol-3-ium-2-one is sourced from PubChem (CID 123419863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).