2,5-dichloro-5-(trifluoromethyl)cyclohexa-1,3-diene

C7H5Cl2F3 — CID 139832885

IUPAC2,5-dichloro-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1(Cl)C=CC(Cl)=CC1
InChIInChI=1S/C7H5Cl2F3/c8-5-1-3-6(9,4-2-5)7(10,11)12/h1-3H,4H2
InChIKeyNLVXUOPEZQWFHL-UHFFFAOYSA-N
MW217.02 g/mol
LogP3.61
Rot. Bonds

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

2,5-dichloro-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 139832885) has the molecular formula C7H5Cl2F3 and a molecular weight of 217.02 g/mol. Its IUPAC name is 2,5-dichloro-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-dichloro-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID139832885
Molecular FormulaC7H5Cl2F3
Molecular Weight217.02 g/mol
Exact Mass215.97
IUPAC Name2,5-dichloro-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1(Cl)C=CC(Cl)=CC1
InChIInChI=1S/C7H5Cl2F3/c8-5-1-3-6(9,4-2-5)7(10,11)12/h1-3H,4H2
InChIKeyNLVXUOPEZQWFHL-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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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2,5-dichloro-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 139832885) is 2,5-dichloro-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2,5-dichloro-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2,5-dichloro-5-(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1(Cl)C=CC(Cl)=CC1.
What is the InChIKey of 2,5-dichloro-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is NLVXUOPEZQWFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2F3/c8-5-1-3-6(9,4-2-5)7(10,11)12/h1-3H,4H2.
What are the key properties of 2,5-dichloro-5-(trifluoromethyl)cyclohexa-1,3-diene?
2,5-dichloro-5-(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 2,5-dichloro-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 139832885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).