6-butyl-3-fluoro-2,4-diphenylpyridin-1-ium-1-amine

C21H22FN2+ — CID 151605944

IUPAC6-butyl-3-fluoro-2,4-diphenylpyridin-1-ium-1-amine
SMILESCCCCc1cc(-c2ccccc2)c(F)c(-c2ccccc2)[n+]1N
InChIInChI=1S/C21H22FN2/c1-2-3-14-18-15-19(16-10-6-4-7-11-16)20(22)21(24(18)23)17-12-8-5-9-13-17/h4-13,15H,2-3,14,23H2,1H3/q+1
InChIKeyQLLUTGQESGMIOH-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.50
Rot. Bonds5

About 6-butyl-3-fluoro-2,4-diphenylpyridin-1-ium-1-amine

6-butyl-3-fluoro-2,4-diphenylpyridin-1-ium-1-amine (PubChem CID 151605944) has the molecular formula C21H22FN2+ and a molecular weight of 321.42 g/mol. Its IUPAC name is 6-butyl-3-fluoro-2,4-diphenylpyridin-1-ium-1-amine.

Molecular Properties

Compound Name6-butyl-3-fluoro-2,4-diphenylpyridin-1-ium-1-amine
PubChem CID151605944
Molecular FormulaC21H22FN2+
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name6-butyl-3-fluoro-2,4-diphenylpyridin-1-ium-1-amine
SMILESCCCCc1cc(-c2ccccc2)c(F)c(-c2ccccc2)[n+]1N
InChIInChI=1S/C21H22FN2/c1-2-3-14-18-15-19(16-10-6-4-7-11-16)20(22)21(24(18)23)17-12-8-5-9-13-17/h4-13,15H,2-3,14,23H2,1H3/q+1
InChIKeyQLLUTGQESGMIOH-UHFFFAOYSA-N
XLogP4.50
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-2-(3-fluorophenyl)-1-phenylbenzene
CID 67893585
1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium
CID 3734324
3,4-difluoro-1-octyl-5-(4-phenylphenyl)-2-propylbenzene
CID 19107988
2-bromo-3-fluoro-1-pentyl-4-phenylbenzene
CID 23127891
2-butyl-3-methyl-4-phenylbenzoic acid
CID 175125661
3,4-difluoro-1-hexoxy-2-pentyl-5-(4-phenylphenyl)benzene
CID 19107870
2-methoxyethyl 3-fluoro-6-hydroxy-2,4-diphenylbenzoate
CID 24786855
3-butyl-2-methyl-4-phenylphenol
CID 68552702
1,2-dibutyl-3,5-diphenylbenzene
CID 174699980
1-butyl-2-phenylbenzene;chlorosilane
CID 157433440
2,6-dibutyl-4-phenyl-1-(2H-tetrazol-5-yl)pyridin-1-ium
CID 11782623
2-fluoro-1,3,5-triphenylbenzene
CID 146653815

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-fluoro-2,4-diphenylpyridin-1-ium-1-amine?
The IUPAC name of 6-butyl-3-fluoro-2,4-diphenylpyridin-1-ium-1-amine (CID 151605944) is 6-butyl-3-fluoro-2,4-diphenylpyridin-1-ium-1-amine.
What is the SMILES notation for 6-butyl-3-fluoro-2,4-diphenylpyridin-1-ium-1-amine?
The canonical SMILES for 6-butyl-3-fluoro-2,4-diphenylpyridin-1-ium-1-amine is CCCCc1cc(-c2ccccc2)c(F)c(-c2ccccc2)[n+]1N.
What is the InChIKey of 6-butyl-3-fluoro-2,4-diphenylpyridin-1-ium-1-amine?
The InChIKey is QLLUTGQESGMIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN2/c1-2-3-14-18-15-19(16-10-6-4-7-11-16)20(22)21(24(18)23)17-12-8-5-9-13-17/h4-13,15H,2-3,14,23H2,1H3/q+1.
What are the key properties of 6-butyl-3-fluoro-2,4-diphenylpyridin-1-ium-1-amine?
6-butyl-3-fluoro-2,4-diphenylpyridin-1-ium-1-amine has a molecular weight of 321.42 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-fluoro-2,4-diphenylpyridin-1-ium-1-amine is sourced from PubChem (CID 151605944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).