1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide

C13H7BrF5NO — CID 24970534

IUPAC1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide
SMILESO=C(C[n+]1ccccc1)c1c(F)c(F)c(F)c(F)c1F.[Br-]
InChIInChI=1S/C13H7F5NO.BrH/c14-9-8(10(15)12(17)13(18)11(9)16)7(20)6-19-4-2-1-3-5-19;/h1-5H,6H2;1H/q+1;/p-1
InChIKeyWCYNLGSIOVMTNP-UHFFFAOYSA-M
MW368.10 g/mol
LogP-0.44
Rot. Bonds3

About 1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide

1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide (PubChem CID 24970534) has the molecular formula C13H7BrF5NO and a molecular weight of 368.10 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide
PubChem CID24970534
Molecular FormulaC13H7BrF5NO
Molecular Weight368.10 g/mol
Exact Mass366.96
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide
SMILESO=C(C[n+]1ccccc1)c1c(F)c(F)c(F)c(F)c1F.[Br-]
InChIInChI=1S/C13H7F5NO.BrH/c14-9-8(10(15)12(17)13(18)11(9)16)7(20)6-19-4-2-1-3-5-19;/h1-5H,6H2;1H/q+1;/p-1
InChIKeyWCYNLGSIOVMTNP-UHFFFAOYSA-M
XLogP-0.44
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.10
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide (CID 24970534) is 1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide is O=C(C[n+]1ccccc1)c1c(F)c(F)c(F)c(F)c1F.[Br-].
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide?
The InChIKey is WCYNLGSIOVMTNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H7F5NO.BrH/c14-9-8(10(15)12(17)13(18)11(9)16)7(20)6-19-4-2-1-3-5-19;/h1-5H,6H2;1H/q+1;/p-1.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide?
1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide has a molecular weight of 368.10 g/mol, XLogP of -0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide is sourced from PubChem (CID 24970534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).