(2-aminophenyl)-(4-fluorophenyl)methanone;fluorobenzene;(4-fluorophenyl)-(2-nitrophenyl)methanone;2-nitrobenzoyl chloride;trichloroalumane

C39H27AlCl4F3N3O7 — CID 161480929

IUPAC(2-aminophenyl)-(4-fluorophenyl)methanone;fluorobenzene;(4-fluorophenyl)-(2-nitrophenyl)methanone;2-nitrobenzoyl chloride;trichloroalumane
SMILESCl[Al](Cl)Cl.Fc1ccccc1.Nc1ccccc1C(=O)c1ccc(F)cc1.O=C(Cl)c1ccccc1[N+](=O)[O-].O=C(c1ccc(F)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H8FNO3.C13H10FNO.C7H4ClNO3.C6H5F.Al.3ClH/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15(17)18;14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15;8-7(10)5-3-1-2-4-6(5)9(11)12;7-6-4-2-1-3-5-6;;;;/h1-8H;1-8H,15H2;1-4H;1-5H;;3*1H/q;;;;+3;;;/p-3
InChIKeyWEINWYVNGMPLOX-UHFFFAOYSA-K
MW875.45 g/mol
LogP11.09
Rot. Bonds7

About (2-aminophenyl)-(4-fluorophenyl)methanone;fluorobenzene;(4-fluorophenyl)-(2-nitrophenyl)methanone;2-nitrobenzoyl chloride;trichloroalumane

(2-aminophenyl)-(4-fluorophenyl)methanone;fluorobenzene;(4-fluorophenyl)-(2-nitrophenyl)methanone;2-nitrobenzoyl chloride;trichloroalumane (PubChem CID 161480929) has the molecular formula C39H27AlCl4F3N3O7 and a molecular weight of 875.45 g/mol. Its IUPAC name is (2-aminophenyl)-(4-fluorophenyl)methanone;fluorobenzene;(4-fluorophenyl)-(2-nitrophenyl)methanone;2-nitrobenzoyl chloride;trichloroalumane.

Molecular Properties

Compound Name(2-aminophenyl)-(4-fluorophenyl)methanone;fluorobenzene;(4-fluorophenyl)-(2-nitrophenyl)methanone;2-nitrobenzoyl chloride;trichloroalumane
PubChem CID161480929
Molecular FormulaC39H27AlCl4F3N3O7
Molecular Weight875.45 g/mol
Exact Mass873.04
IUPAC Name(2-aminophenyl)-(4-fluorophenyl)methanone;fluorobenzene;(4-fluorophenyl)-(2-nitrophenyl)methanone;2-nitrobenzoyl chloride;trichloroalumane
SMILESCl[Al](Cl)Cl.Fc1ccccc1.Nc1ccccc1C(=O)c1ccc(F)cc1.O=C(Cl)c1ccccc1[N+](=O)[O-].O=C(c1ccc(F)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H8FNO3.C13H10FNO.C7H4ClNO3.C6H5F.Al.3ClH/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15(17)18;14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15;8-7(10)5-3-1-2-4-6(5)9(11)12;7-6-4-2-1-3-5-6;;;;/h1-8H;1-8H,15H2;1-4H;1-5H;;3*1H/q;;;;+3;;;/p-3
InChIKeyWEINWYVNGMPLOX-UHFFFAOYSA-K
XLogP11.09
TPSA163.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.45
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-aminophenyl)-(4-fluorophenyl)methanone;fluorobenzene;(4-fluorophenyl)-(2-nitrophenyl)methanone;2-nitrobenzoyl chloride;trichloroalumane?
The IUPAC name of (2-aminophenyl)-(4-fluorophenyl)methanone;fluorobenzene;(4-fluorophenyl)-(2-nitrophenyl)methanone;2-nitrobenzoyl chloride;trichloroalumane (CID 161480929) is (2-aminophenyl)-(4-fluorophenyl)methanone;fluorobenzene;(4-fluorophenyl)-(2-nitrophenyl)methanone;2-nitrobenzoyl chloride;trichloroalumane.
What is the SMILES notation for (2-aminophenyl)-(4-fluorophenyl)methanone;fluorobenzene;(4-fluorophenyl)-(2-nitrophenyl)methanone;2-nitrobenzoyl chloride;trichloroalumane?
The canonical SMILES for (2-aminophenyl)-(4-fluorophenyl)methanone;fluorobenzene;(4-fluorophenyl)-(2-nitrophenyl)methanone;2-nitrobenzoyl chloride;trichloroalumane is Cl[Al](Cl)Cl.Fc1ccccc1.Nc1ccccc1C(=O)c1ccc(F)cc1.O=C(Cl)c1ccccc1[N+](=O)[O-].O=C(c1ccc(F)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-aminophenyl)-(4-fluorophenyl)methanone;fluorobenzene;(4-fluorophenyl)-(2-nitrophenyl)methanone;2-nitrobenzoyl chloride;trichloroalumane?
The InChIKey is WEINWYVNGMPLOX-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H8FNO3.C13H10FNO.C7H4ClNO3.C6H5F.Al.3ClH/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15(17)18;14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15;8-7(10)5-3-1-2-4-6(5)9(11)12;7-6-4-2-1-3-5-6;;;;/h1-8H;1-8H,15H2;1-4H;1-5H;;3*1H/q;;;;+3;;;/p-3.
What are the key properties of (2-aminophenyl)-(4-fluorophenyl)methanone;fluorobenzene;(4-fluorophenyl)-(2-nitrophenyl)methanone;2-nitrobenzoyl chloride;trichloroalumane?
(2-aminophenyl)-(4-fluorophenyl)methanone;fluorobenzene;(4-fluorophenyl)-(2-nitrophenyl)methanone;2-nitrobenzoyl chloride;trichloroalumane has a molecular weight of 875.45 g/mol, XLogP of 11.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-(4-fluorophenyl)methanone;fluorobenzene;(4-fluorophenyl)-(2-nitrophenyl)methanone;2-nitrobenzoyl chloride;trichloroalumane is sourced from PubChem (CID 161480929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).