3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one

C20H16ClFNO+ — CID 177464104

IUPAC3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one
SMILESO=C(CC[n+]1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H16ClFNO/c21-18-5-1-15(2-6-18)16-9-12-23(13-10-16)14-11-20(24)17-3-7-19(22)8-4-17/h1-10,12-13H,11,14H2/q+1
InChIKeyJHFQVKLSKOQDRA-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.71
Rot. Bonds5

About 3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one

3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one (PubChem CID 177464104) has the molecular formula C20H16ClFNO+ and a molecular weight of 340.81 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one
PubChem CID177464104
Molecular FormulaC20H16ClFNO+
Molecular Weight340.81 g/mol
Exact Mass340.09
IUPAC Name3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one
SMILESO=C(CC[n+]1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H16ClFNO/c21-18-5-1-15(2-6-18)16-9-12-23(13-10-16)14-11-20(24)17-3-7-19(22)8-4-17/h1-10,12-13H,11,14H2/q+1
InChIKeyJHFQVKLSKOQDRA-UHFFFAOYSA-N
XLogP4.71
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.71
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 3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one (CID 177464104) is 3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one is O=C(CC[n+]1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one?
The InChIKey is JHFQVKLSKOQDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFNO/c21-18-5-1-15(2-6-18)16-9-12-23(13-10-16)14-11-20(24)17-3-7-19(22)8-4-17/h1-10,12-13H,11,14H2/q+1.
What are the key properties of 3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one?
3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one has a molecular weight of 340.81 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 177464104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).