2-(1-ethylpyridin-1-ium-3-yl)-5-(4-fluorophenyl)-1,3-oxazole

C16H14FN2O+ — CID 3343233

IUPAC2-(1-ethylpyridin-1-ium-3-yl)-5-(4-fluorophenyl)-1,3-oxazole
SMILESCC[n+]1cccc(-c2ncc(-c3ccc(F)cc3)o2)c1
InChIInChI=1S/C16H14FN2O/c1-2-19-9-3-4-13(11-19)16-18-10-15(20-16)12-5-7-14(17)8-6-12/h3-11H,2H2,1H3/q+1
InChIKeyYPHISYRGJQYQSR-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.46
Rot. Bonds3

About 2-(1-ethylpyridin-1-ium-3-yl)-5-(4-fluorophenyl)-1,3-oxazole

2-(1-ethylpyridin-1-ium-3-yl)-5-(4-fluorophenyl)-1,3-oxazole (PubChem CID 3343233) has the molecular formula C16H14FN2O+ and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(1-ethylpyridin-1-ium-3-yl)-5-(4-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(1-ethylpyridin-1-ium-3-yl)-5-(4-fluorophenyl)-1,3-oxazole
PubChem CID3343233
Molecular FormulaC16H14FN2O+
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name2-(1-ethylpyridin-1-ium-3-yl)-5-(4-fluorophenyl)-1,3-oxazole
SMILESCC[n+]1cccc(-c2ncc(-c3ccc(F)cc3)o2)c1
InChIInChI=1S/C16H14FN2O/c1-2-19-9-3-4-13(11-19)16-18-10-15(20-16)12-5-7-14(17)8-6-12/h3-11H,2H2,1H3/q+1
InChIKeyYPHISYRGJQYQSR-UHFFFAOYSA-N
XLogP3.46
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate
CID 17389446
3-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]aniline
CID 100802212
5-(4-methylphenyl)-2-phenyl-1,3-oxazole
CID 3946772
5-(4-fluorophenyl)-1,3-oxazole-2-carboxylic acid
CID 18695170
5-(4-fluorophenyl)-2-(4-methyl-3-pyridinyl)-1,3-oxazole
CID 86217587
4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline
CID 123955792
2-(4-iodophenyl)-5-phenyl-1,3-oxazole
CID 19894925
1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylmethanamine
CID 3049275
5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 102265146
2-(4-fluorophenyl)-5-(3-methylthiophen-2-yl)-1,3-oxazole
CID 14424348
5-(4-bromophenyl)-2-(4-phenylphenyl)-1,3-oxazole
CID 71327927
2-(4-phenylphenyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole
CID 71327926

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyridin-1-ium-3-yl)-5-(4-fluorophenyl)-1,3-oxazole?
The IUPAC name of 2-(1-ethylpyridin-1-ium-3-yl)-5-(4-fluorophenyl)-1,3-oxazole (CID 3343233) is 2-(1-ethylpyridin-1-ium-3-yl)-5-(4-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 2-(1-ethylpyridin-1-ium-3-yl)-5-(4-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 2-(1-ethylpyridin-1-ium-3-yl)-5-(4-fluorophenyl)-1,3-oxazole is CC[n+]1cccc(-c2ncc(-c3ccc(F)cc3)o2)c1.
What is the InChIKey of 2-(1-ethylpyridin-1-ium-3-yl)-5-(4-fluorophenyl)-1,3-oxazole?
The InChIKey is YPHISYRGJQYQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN2O/c1-2-19-9-3-4-13(11-19)16-18-10-15(20-16)12-5-7-14(17)8-6-12/h3-11H,2H2,1H3/q+1.
What are the key properties of 2-(1-ethylpyridin-1-ium-3-yl)-5-(4-fluorophenyl)-1,3-oxazole?
2-(1-ethylpyridin-1-ium-3-yl)-5-(4-fluorophenyl)-1,3-oxazole has a molecular weight of 269.30 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyridin-1-ium-3-yl)-5-(4-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 3343233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).