1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine

C20H19F2N2+ — CID 8864458

IUPAC1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H19F2N2/c1-23(2)19-11-13-24(14-12-19)20(15-3-7-17(21)8-4-15)16-5-9-18(22)10-6-16/h3-14,20H,1-2H3/q+1
InChIKeyRHWQPULWTVFJRS-UHFFFAOYSA-N
MW325.38 g/mol
LogP3.96
Rot. Bonds4

About 1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine

1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine (PubChem CID 8864458) has the molecular formula C20H19F2N2+ and a molecular weight of 325.38 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine
PubChem CID8864458
Molecular FormulaC20H19F2N2+
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Name1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H19F2N2/c1-23(2)19-11-13-24(14-12-19)20(15-3-7-17(21)8-4-15)16-5-9-18(22)10-6-16/h3-14,20H,1-2H3/q+1
InChIKeyRHWQPULWTVFJRS-UHFFFAOYSA-N
XLogP3.96
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.96
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 1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine (CID 8864458) is 1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine is CN(C)c1cc[n+](C(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine?
The InChIKey is RHWQPULWTVFJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N2/c1-23(2)19-11-13-24(14-12-19)20(15-3-7-17(21)8-4-15)16-5-9-18(22)10-6-16/h3-14,20H,1-2H3/q+1.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine?
1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine has a molecular weight of 325.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine is sourced from PubChem (CID 8864458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).