2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol

C21H9F5N4O7 — CID 13224233

IUPAC2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol
SMILESFc1c(F)c(F)c(-c2ccc3ccccc3n2)c(F)c1F.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H6F5N.C6H3N3O7/c16-11-10(12(17)14(19)15(20)13(11)18)9-6-5-7-3-1-2-4-8(7)21-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-6H;1-2,10H
InChIKeyDENSQNWHMXQNBM-UHFFFAOYSA-N
MW524.31 g/mol
LogP5.71
Rot. Bonds4

About 2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol

2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol (PubChem CID 13224233) has the molecular formula C21H9F5N4O7 and a molecular weight of 524.31 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol
PubChem CID13224233
Molecular FormulaC21H9F5N4O7
Molecular Weight524.31 g/mol
Exact Mass524.04
IUPAC Name2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol
SMILESFc1c(F)c(F)c(-c2ccc3ccccc3n2)c(F)c1F.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H6F5N.C6H3N3O7/c16-11-10(12(17)14(19)15(20)13(11)18)9-6-5-7-3-1-2-4-8(7)21-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-6H;1-2,10H
InChIKeyDENSQNWHMXQNBM-UHFFFAOYSA-N
XLogP5.71
TPSA162.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.31
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol (CID 13224233) is 2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol is Fc1c(F)c(F)c(-c2ccc3ccccc3n2)c(F)c1F.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol?
The InChIKey is DENSQNWHMXQNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F5N.C6H3N3O7/c16-11-10(12(17)14(19)15(20)13(11)18)9-6-5-7-3-1-2-4-8(7)21-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-6H;1-2,10H.
What are the key properties of 2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol?
2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol has a molecular weight of 524.31 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol is sourced from PubChem (CID 13224233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).