1,5,6-trichloro-6-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene

C9H6Cl3F3 — CID 151004045

IUPAC1,5,6-trichloro-6-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene
SMILESC=C(C(F)(F)F)C1(Cl)C(Cl)=CC=CC1Cl
InChIInChI=1S/C9H6Cl3F3/c1-5(9(13,14)15)8(12)6(10)3-2-4-7(8)11/h2-4,6H,1H2
InChIKeyLUSCHWCGPTWALD-UHFFFAOYSA-N
MW277.50 g/mol
LogP4.38
Rot. Bonds1

About 1,5,6-trichloro-6-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene

1,5,6-trichloro-6-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene (PubChem CID 151004045) has the molecular formula C9H6Cl3F3 and a molecular weight of 277.50 g/mol. Its IUPAC name is 1,5,6-trichloro-6-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5,6-trichloro-6-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene
PubChem CID151004045
Molecular FormulaC9H6Cl3F3
Molecular Weight277.50 g/mol
Exact Mass275.95
IUPAC Name1,5,6-trichloro-6-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene
SMILESC=C(C(F)(F)F)C1(Cl)C(Cl)=CC=CC1Cl
InChIInChI=1S/C9H6Cl3F3/c1-5(9(13,14)15)8(12)6(10)3-2-4-7(8)11/h2-4,6H,1H2
InChIKeyLUSCHWCGPTWALD-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5,6-trichloro-6-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 1,5,6-trichloro-6-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene (CID 151004045) is 1,5,6-trichloro-6-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,5,6-trichloro-6-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1,5,6-trichloro-6-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene is C=C(C(F)(F)F)C1(Cl)C(Cl)=CC=CC1Cl.
What is the InChIKey of 1,5,6-trichloro-6-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene?
The InChIKey is LUSCHWCGPTWALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3F3/c1-5(9(13,14)15)8(12)6(10)3-2-4-7(8)11/h2-4,6H,1H2.
What are the key properties of 1,5,6-trichloro-6-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene?
1,5,6-trichloro-6-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene has a molecular weight of 277.50 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trichloro-6-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 151004045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).