5,5-dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene

C8H7Cl2F3 — CID 70400851

IUPAC5,5-dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene
SMILESFCC(F)(F)C1C=CC=CC1(Cl)Cl
InChIInChI=1S/C8H7Cl2F3/c9-7(10)4-2-1-3-6(7)8(12,13)5-11/h1-4,6H,5H2
InChIKeyVDJXOGTVIGTRQG-UHFFFAOYSA-N
MW231.04 g/mol
LogP3.51
Rot. Bonds2

About 5,5-dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene

5,5-dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene (PubChem CID 70400851) has the molecular formula C8H7Cl2F3 and a molecular weight of 231.04 g/mol. Its IUPAC name is 5,5-dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene
PubChem CID70400851
Molecular FormulaC8H7Cl2F3
Molecular Weight231.04 g/mol
Exact Mass229.99
IUPAC Name5,5-dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene
SMILESFCC(F)(F)C1C=CC=CC1(Cl)Cl
InChIInChI=1S/C8H7Cl2F3/c9-7(10)4-2-1-3-6(7)8(12,13)5-11/h1-4,6H,5H2
InChIKeyVDJXOGTVIGTRQG-UHFFFAOYSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 53.51
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 5,5-dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene?
The IUPAC name of 5,5-dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene (CID 70400851) is 5,5-dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5,5-dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5,5-dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene is FCC(F)(F)C1C=CC=CC1(Cl)Cl.
What is the InChIKey of 5,5-dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene?
The InChIKey is VDJXOGTVIGTRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2F3/c9-7(10)4-2-1-3-6(7)8(12,13)5-11/h1-4,6H,5H2.
What are the key properties of 5,5-dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene?
5,5-dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene has a molecular weight of 231.04 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 70400851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).