3-chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene

C7H6Cl2F2 — CID 135378992

IUPAC3-chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene
SMILESFC1=CC(F)(Cl)C=CC1CCl
InChIInChI=1S/C7H6Cl2F2/c8-4-5-1-2-7(9,11)3-6(5)10/h1-3,5H,4H2
InChIKeyWWNQCTHMGKIZLT-UHFFFAOYSA-N
MW199.03 g/mol
LogP3.17
Rot. Bonds1

About 3-chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene

3-chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene (PubChem CID 135378992) has the molecular formula C7H6Cl2F2 and a molecular weight of 199.03 g/mol. Its IUPAC name is 3-chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene.

Molecular Properties

Compound Name3-chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene
PubChem CID135378992
Molecular FormulaC7H6Cl2F2
Molecular Weight199.03 g/mol
Exact Mass197.98
IUPAC Name3-chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene
SMILESFC1=CC(F)(Cl)C=CC1CCl
InChIInChI=1S/C7H6Cl2F2/c8-4-5-1-2-7(9,11)3-6(5)10/h1-3,5H,4H2
InChIKeyWWNQCTHMGKIZLT-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.03
LogP ≤ 53.17
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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Related Compounds

6-Chloro-1-(trifluoromethyl)cyclohexa-1,4-diene
CID 91104490
1-Chloro-6-(trifluoromethyl)cyclohexa-1,4-diene
CID 91542926
(Z)-6-chloro-1,1,1-trifluoro-2-methylhex-3-ene
CID 118348717
CID 162353463
CID 162353463

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene?
The IUPAC name of 3-chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene (CID 135378992) is 3-chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene.
What is the SMILES notation for 3-chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene?
The canonical SMILES for 3-chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene is FC1=CC(F)(Cl)C=CC1CCl.
What is the InChIKey of 3-chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene?
The InChIKey is WWNQCTHMGKIZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2F2/c8-4-5-1-2-7(9,11)3-6(5)10/h1-3,5H,4H2.
What are the key properties of 3-chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene?
3-chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene has a molecular weight of 199.03 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(chloromethyl)-1,3-difluorocyclohexa-1,4-diene is sourced from PubChem (CID 135378992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).