2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol

C21H13FN4O7 — CID 13224226

IUPAC2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol
SMILESFc1ccc(-c2ccc3ccccc3n2)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10FN.C6H3N3O7/c16-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)17-15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-10H;1-2,10H
InChIKeyIZWJFBVBBVSBTL-UHFFFAOYSA-N
MW452.35 g/mol
LogP5.16
Rot. Bonds4

About 2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol

2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol (PubChem CID 13224226) has the molecular formula C21H13FN4O7 and a molecular weight of 452.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol.

Molecular Properties

Compound Name2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol
PubChem CID13224226
Molecular FormulaC21H13FN4O7
Molecular Weight452.35 g/mol
Exact Mass452.08
IUPAC Name2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol
SMILESFc1ccc(-c2ccc3ccccc3n2)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10FN.C6H3N3O7/c16-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)17-15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-10H;1-2,10H
InChIKeyIZWJFBVBBVSBTL-UHFFFAOYSA-N
XLogP5.16
TPSA162.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol?
The IUPAC name of 2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol (CID 13224226) is 2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol.
What is the SMILES notation for 2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol?
The canonical SMILES for 2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol is Fc1ccc(-c2ccc3ccccc3n2)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol?
The InChIKey is IZWJFBVBBVSBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN.C6H3N3O7/c16-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)17-15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-10H;1-2,10H.
What are the key properties of 2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol?
2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol has a molecular weight of 452.35 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol is sourced from PubChem (CID 13224226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).