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

C7H5Cl2F3 — CID 21290733

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

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

1,5-dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 21290733) has the molecular formula C7H5Cl2F3 and a molecular weight of 217.02 g/mol. Its IUPAC name is 1,5-dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID21290733
Molecular FormulaC7H5Cl2F3
Molecular Weight217.02 g/mol
Exact Mass215.97
IUPAC Name1,5-dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC(Cl)CC(Cl)=C1
InChIInChI=1S/C7H5Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-2,5H,3H2
InChIKeyJVUZCPSFFIGSNQ-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'}

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Related Compounds

Magnesium;(3-chloro-2,2,3-trifluoropropyl)benzene;bromide
CID 134892807
6-Chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 18457038
1-Chloro-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 18695900
1-Chloro-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 18695908
1,5-Dichloro-3-fluorocyclohexa-1,3-diene
CID 19695661
5-Chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 19800492
5,6-Dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 20570461
1,3-Dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 21612185
3,5-Dichloro-5,6-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 21612789
1-Chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 22041196
5-Chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 22498002
1,2,5,6-Tetrachloro-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 23303962

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1,5-dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene (CID 21290733) is 1,5-dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,5-dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1,5-dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1=CC(Cl)CC(Cl)=C1.
What is the InChIKey of 1,5-dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is JVUZCPSFFIGSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-2,5H,3H2.
What are the key properties of 1,5-dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene?
1,5-dichloro-3-(trifluoromethyl)cyclohexa-1,3-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 1,5-dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 21290733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).