2,3-bis(trifluoromethyl)hexa-2,4-dienedioyl dichloride

C8H2Cl2F6O2 — CID 88720528

IUPAC2,3-bis(trifluoromethyl)hexa-2,4-dienedioyl dichloride
SMILESO=C(Cl)C=CC(=C(C(=O)Cl)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H2Cl2F6O2/c9-4(17)2-1-3(7(11,12)13)5(6(10)18)8(14,15)16/h1-2H
InChIKeyNWWBWWIZGFMWHD-UHFFFAOYSA-N
MW315.00 g/mol
LogP3.49
Rot. Bonds3

About 2,3-bis(trifluoromethyl)hexa-2,4-dienedioyl dichloride

2,3-bis(trifluoromethyl)hexa-2,4-dienedioyl dichloride (PubChem CID 88720528) has the molecular formula C8H2Cl2F6O2 and a molecular weight of 315.00 g/mol. Its IUPAC name is 2,3-bis(trifluoromethyl)hexa-2,4-dienedioyl dichloride.

Molecular Properties

Compound Name2,3-bis(trifluoromethyl)hexa-2,4-dienedioyl dichloride
PubChem CID88720528
Molecular FormulaC8H2Cl2F6O2
Molecular Weight315.00 g/mol
Exact Mass313.93
IUPAC Name2,3-bis(trifluoromethyl)hexa-2,4-dienedioyl dichloride
SMILESO=C(Cl)C=CC(=C(C(=O)Cl)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H2Cl2F6O2/c9-4(17)2-1-3(7(11,12)13)5(6(10)18)8(14,15)16/h1-2H
InChIKeyNWWBWWIZGFMWHD-UHFFFAOYSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.00
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(trifluoromethyl)hexa-2,4-dienedioyl dichloride?
The IUPAC name of 2,3-bis(trifluoromethyl)hexa-2,4-dienedioyl dichloride (CID 88720528) is 2,3-bis(trifluoromethyl)hexa-2,4-dienedioyl dichloride.
What is the SMILES notation for 2,3-bis(trifluoromethyl)hexa-2,4-dienedioyl dichloride?
The canonical SMILES for 2,3-bis(trifluoromethyl)hexa-2,4-dienedioyl dichloride is O=C(Cl)C=CC(=C(C(=O)Cl)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,3-bis(trifluoromethyl)hexa-2,4-dienedioyl dichloride?
The InChIKey is NWWBWWIZGFMWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2F6O2/c9-4(17)2-1-3(7(11,12)13)5(6(10)18)8(14,15)16/h1-2H.
What are the key properties of 2,3-bis(trifluoromethyl)hexa-2,4-dienedioyl dichloride?
2,3-bis(trifluoromethyl)hexa-2,4-dienedioyl dichloride has a molecular weight of 315.00 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(trifluoromethyl)hexa-2,4-dienedioyl dichloride is sourced from PubChem (CID 88720528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).