2,4,5-trichloro-1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene

C9H2Cl3F9 — CID 88805328

IUPAC2,4,5-trichloro-1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=C(Cl)C(C(F)(F)F)=C(Cl)C(Cl)(C(F)(F)F)C1
InChIInChI=1S/C9H2Cl3F9/c10-4-2(7(13,14)15)1-6(12,9(19,20)21)5(11)3(4)8(16,17)18/h1H2
InChIKeyKXPONYNNWOASGT-UHFFFAOYSA-N
MW387.46 g/mol
LogP6.04
Rot. Bonds

About 2,4,5-trichloro-1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene

2,4,5-trichloro-1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 88805328) has the molecular formula C9H2Cl3F9 and a molecular weight of 387.46 g/mol. Its IUPAC name is 2,4,5-trichloro-1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2,4,5-trichloro-1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID88805328
Molecular FormulaC9H2Cl3F9
Molecular Weight387.46 g/mol
Exact Mass385.91
IUPAC Name2,4,5-trichloro-1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=C(Cl)C(C(F)(F)F)=C(Cl)C(Cl)(C(F)(F)F)C1
InChIInChI=1S/C9H2Cl3F9/c10-4-2(7(13,14)15)1-6(12,9(19,20)21)5(11)3(4)8(16,17)18/h1H2
InChIKeyKXPONYNNWOASGT-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2,4,5-trichloro-1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene (CID 88805328) is 2,4,5-trichloro-1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2,4,5-trichloro-1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2,4,5-trichloro-1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1=C(Cl)C(C(F)(F)F)=C(Cl)C(Cl)(C(F)(F)F)C1.
What is the InChIKey of 2,4,5-trichloro-1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is KXPONYNNWOASGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Cl3F9/c10-4-2(7(13,14)15)1-6(12,9(19,20)21)5(11)3(4)8(16,17)18/h1H2.
What are the key properties of 2,4,5-trichloro-1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene?
2,4,5-trichloro-1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 387.46 g/mol, XLogP of 6.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 88805328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).