4-(4-fluorophenyl)-1-methylpyridin-1-ium-3-olate

C12H10FNO — CID 10655757

IUPAC4-(4-fluorophenyl)-1-methylpyridin-1-ium-3-olate
SMILESC[n+]1ccc(-c2ccc(F)cc2)c([O-])c1
InChIInChI=1S/C12H10FNO/c1-14-7-6-11(12(15)8-14)9-2-4-10(13)5-3-9/h2-8H,1H3
InChIKeyBATDCULRSPXGQR-UHFFFAOYSA-N
MW203.22 g/mol
LogP1.39
Rot. Bonds1

About 4-(4-fluorophenyl)-1-methylpyridin-1-ium-3-olate

4-(4-fluorophenyl)-1-methylpyridin-1-ium-3-olate (PubChem CID 10655757) has the molecular formula C12H10FNO and a molecular weight of 203.22 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-methylpyridin-1-ium-3-olate.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-methylpyridin-1-ium-3-olate
PubChem CID10655757
Molecular FormulaC12H10FNO
Molecular Weight203.22 g/mol
Exact Mass203.07
IUPAC Name4-(4-fluorophenyl)-1-methylpyridin-1-ium-3-olate
SMILESC[n+]1ccc(-c2ccc(F)cc2)c([O-])c1
InChIInChI=1S/C12H10FNO/c1-14-7-6-11(12(15)8-14)9-2-4-10(13)5-3-9/h2-8H,1H3
InChIKeyBATDCULRSPXGQR-UHFFFAOYSA-N
XLogP1.39
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-methylpyridin-1-ium-3-olate?
The IUPAC name of 4-(4-fluorophenyl)-1-methylpyridin-1-ium-3-olate (CID 10655757) is 4-(4-fluorophenyl)-1-methylpyridin-1-ium-3-olate.
What is the SMILES notation for 4-(4-fluorophenyl)-1-methylpyridin-1-ium-3-olate?
The canonical SMILES for 4-(4-fluorophenyl)-1-methylpyridin-1-ium-3-olate is C[n+]1ccc(-c2ccc(F)cc2)c([O-])c1.
What is the InChIKey of 4-(4-fluorophenyl)-1-methylpyridin-1-ium-3-olate?
The InChIKey is BATDCULRSPXGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO/c1-14-7-6-11(12(15)8-14)9-2-4-10(13)5-3-9/h2-8H,1H3.
What are the key properties of 4-(4-fluorophenyl)-1-methylpyridin-1-ium-3-olate?
4-(4-fluorophenyl)-1-methylpyridin-1-ium-3-olate has a molecular weight of 203.22 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-methylpyridin-1-ium-3-olate is sourced from PubChem (CID 10655757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).