fluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane

C20H23AlCl4F2O2 — CID 159184008

IUPACfluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane
SMILESCC(C)C(=O)Cl.CC(C)C(=O)c1ccc(F)cc1.Cl[Al](Cl)Cl.Fc1ccccc1
InChIInChI=1S/C10H11FO.C6H5F.C4H7ClO.Al.3ClH/c1-7(2)10(12)8-3-5-9(11)6-4-8;7-6-4-2-1-3-5-6;1-3(2)4(5)6;;;;/h3-7H,1-2H3;1-5H;3H,1-2H3;;3*1H/q;;;+3;;;/p-3
InChIKeyKNGFOBDKCZDMQX-UHFFFAOYSA-K
MW502.19 g/mol
LogP7.59
Rot. Bonds3

About fluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane

fluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane (PubChem CID 159184008) has the molecular formula C20H23AlCl4F2O2 and a molecular weight of 502.19 g/mol. Its IUPAC name is fluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane.

Molecular Properties

Compound Namefluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane
PubChem CID159184008
Molecular FormulaC20H23AlCl4F2O2
Molecular Weight502.19 g/mol
Exact Mass500.02
IUPAC Namefluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane
SMILESCC(C)C(=O)Cl.CC(C)C(=O)c1ccc(F)cc1.Cl[Al](Cl)Cl.Fc1ccccc1
InChIInChI=1S/C10H11FO.C6H5F.C4H7ClO.Al.3ClH/c1-7(2)10(12)8-3-5-9(11)6-4-8;7-6-4-2-1-3-5-6;1-3(2)4(5)6;;;;/h3-7H,1-2H3;1-5H;3H,1-2H3;;3*1H/q;;;+3;;;/p-3
InChIKeyKNGFOBDKCZDMQX-UHFFFAOYSA-K
XLogP7.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.19
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Difluorobenzil
CID 123072
1,2-Bis(2-fluorophenyl)ethane-1,2-dione
CID 11043027
1,2-Bis(3-fluorophenyl)ethane-1,2-dione
CID 22574214
trans-1,2-Bis(4-fluorobenzoyl)ethylene
CID 5371307
1,4-Bis(4-fluorophenyl)butane-1,4-dione
CID 2805220
4'-Fluoro-4-(4-fluorophenyl)butyrophenone
CID 86964
1,4-Bis(4-fluorophenyl)but-2-ene-1,4-dione
CID 520221
Acetyl-(bis-(4-fluorobenzoyl)-chloromethyl)-disulfide
CID 15260240
Bis-(4-fluorobenzoyl)-chloromethanesulfenyl chloride
CID 15782871
(3E,7E)-1,10-bis(4-fluorophenyl)-3,8-dimethyldeca-3,7-diene-1,10-dione
CID 91999056
(E)-2-(4-fluorophenyl)-5-methyl-1-phenylhex-2-en-1-one
CID 138972401
1,3-Bis(4-fluorophenyl)-2-buten-1-one
CID 5705392

Frequently Asked Questions

What is the IUPAC name of fluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane?
The IUPAC name of fluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane (CID 159184008) is fluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane.
What is the SMILES notation for fluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane?
The canonical SMILES for fluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane is CC(C)C(=O)Cl.CC(C)C(=O)c1ccc(F)cc1.Cl[Al](Cl)Cl.Fc1ccccc1.
What is the InChIKey of fluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane?
The InChIKey is KNGFOBDKCZDMQX-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H11FO.C6H5F.C4H7ClO.Al.3ClH/c1-7(2)10(12)8-3-5-9(11)6-4-8;7-6-4-2-1-3-5-6;1-3(2)4(5)6;;;;/h3-7H,1-2H3;1-5H;3H,1-2H3;;3*1H/q;;;+3;;;/p-3.
What are the key properties of fluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane?
fluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane has a molecular weight of 502.19 g/mol, XLogP of 7.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane is sourced from PubChem (CID 159184008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).