1,3-dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene

C7H5Cl2F3 — CID 90730664

IUPAC1,3-dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene
SMILESFC(F)(F)C1=CC(Cl)C=C(Cl)C1
InChIInChI=1S/C7H5Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1,3,5H,2H2
InChIKeyGXHUQTGFBIVSLM-UHFFFAOYSA-N
MW217.02 g/mol
LogP3.61
Rot. Bonds

About 1,3-dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene

1,3-dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene (PubChem CID 90730664) has the molecular formula C7H5Cl2F3 and a molecular weight of 217.02 g/mol. Its IUPAC name is 1,3-dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,3-dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene
PubChem CID90730664
Molecular FormulaC7H5Cl2F3
Molecular Weight217.02 g/mol
Exact Mass215.97
IUPAC Name1,3-dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene
SMILESFC(F)(F)C1=CC(Cl)C=C(Cl)C1
InChIInChI=1S/C7H5Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1,3,5H,2H2
InChIKeyGXHUQTGFBIVSLM-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.02
LogP ≤ 53.61
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 1,3-dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene?
The IUPAC name of 1,3-dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene (CID 90730664) is 1,3-dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1,3-dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene?
The canonical SMILES for 1,3-dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene is FC(F)(F)C1=CC(Cl)C=C(Cl)C1.
What is the InChIKey of 1,3-dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene?
The InChIKey is GXHUQTGFBIVSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1,3,5H,2H2.
What are the key properties of 1,3-dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene?
1,3-dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene has a molecular weight of 217.02 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 90730664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).