1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone

C12H13FNO2+ — CID 101193737

IUPAC1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone
SMILESC[N+]1=C(CC(=O)c2ccccc2F)CCO1
InChIInChI=1S/C12H13FNO2/c1-14-9(6-7-16-14)8-12(15)10-4-2-3-5-11(10)13/h2-5H,6-8H2,1H3/q+1
InChIKeyMKJMOOFPZPLWEK-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.82
Rot. Bonds3

About 1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone

1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone (PubChem CID 101193737) has the molecular formula C12H13FNO2+ and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone
PubChem CID101193737
Molecular FormulaC12H13FNO2+
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone
SMILESC[N+]1=C(CC(=O)c2ccccc2F)CCO1
InChIInChI=1S/C12H13FNO2/c1-14-9(6-7-16-14)8-12(15)10-4-2-3-5-11(10)13/h2-5H,6-8H2,1H3/q+1
InChIKeyMKJMOOFPZPLWEK-UHFFFAOYSA-N
XLogP1.82
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-1-(2-fluorophenyl)-2-hydroxyiminopropan-1-one
CID 59061934
(2E)-2-methoxyimino-1-phenylpropan-1-one
CID 9568091
Pentafluorophenacyl-2-isoxazoline
CID 129879143
4-(2-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one
CID 139215872
4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one
CID 139215873
3-Benzoyl-4,5-dihydro-5-isoxazoleacetonitrile
CID 13809952
3a,4,5,6,7,7a-Hexahydro-1,2-benzoxazol-3-yl(phenyl)methanone
CID 85954010
(5-Hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone
CID 102009648
2-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-1-(4-fluorophenyl)ethanone
CID 7471340
1-(4-Fluorophenyl)-2-(hydroxyimino)butan-1-one
CID 9585740
3-(4-fluorophenyl)-3-oxopropanal O-methyloxime
CID 9581608
(2E)-1-(4-fluorophenyl)-2-(hydroxyimino)propan-1-one
CID 9745806

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone?
The IUPAC name of 1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone (CID 101193737) is 1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone.
What is the SMILES notation for 1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone?
The canonical SMILES for 1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone is C[N+]1=C(CC(=O)c2ccccc2F)CCO1.
What is the InChIKey of 1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone?
The InChIKey is MKJMOOFPZPLWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FNO2/c1-14-9(6-7-16-14)8-12(15)10-4-2-3-5-11(10)13/h2-5H,6-8H2,1H3/q+1.
What are the key properties of 1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone?
1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone has a molecular weight of 222.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone is sourced from PubChem (CID 101193737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).