1,5-dichloro-3-fluorocyclohexa-1,3-diene

C6H5Cl2F — CID 19695661

IUPAC1,5-dichloro-3-fluorocyclohexa-1,3-diene
SMILESFC1=CC(Cl)CC(Cl)=C1
InChIInChI=1S/C6H5Cl2F/c7-4-1-5(8)3-6(9)2-4/h2-4H,1H2
InChIKeyCOEJMTIWKIBBDW-UHFFFAOYSA-N
MW167.01 g/mol
LogP2.97
Rot. Bonds

About 1,5-dichloro-3-fluorocyclohexa-1,3-diene

1,5-dichloro-3-fluorocyclohexa-1,3-diene (PubChem CID 19695661) has the molecular formula C6H5Cl2F and a molecular weight of 167.01 g/mol. Its IUPAC name is 1,5-dichloro-3-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-dichloro-3-fluorocyclohexa-1,3-diene
PubChem CID19695661
Molecular FormulaC6H5Cl2F
Molecular Weight167.01 g/mol
Exact Mass165.98
IUPAC Name1,5-dichloro-3-fluorocyclohexa-1,3-diene
SMILESFC1=CC(Cl)CC(Cl)=C1
InChIInChI=1S/C6H5Cl2F/c7-4-1-5(8)3-6(9)2-4/h2-4H,1H2
InChIKeyCOEJMTIWKIBBDW-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.01
LogP ≤ 52.97
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

2,3,4,5-Tetrachloro-5-fluoro-benzene
CID 129656342
1,3-Dichlorocyclohexadiene
CID 21289273
5-Chloro-1-fluorocyclohexa-1,3-diene
CID 18377253
1-Chloro-2-fluorocyclohexa-1,3-diene
CID 20321633
1,5-Dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21290733
1,5-Dichloro-5-fluorocyclohexa-1,3-diene
CID 21655639
1-Chloro-5-fluorocyclohexa-1,3-diene
CID 22618260
1-Chloro-4-fluorocyclohexa-1,3-diene
CID 23089703
1-Chloro-6-fluorocyclohexa-1,3-diene
CID 69498342
2,4-Dichloro-1-fluorocyclohexa-1,3-diene
CID 70326512
6-Chloro-2-fluorocyclohexa-1,3-diene
CID 89136239
(5R)-5-chloro-1,3-difluorocyclohexa-1,3-diene
CID 89391117

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-3-fluorocyclohexa-1,3-diene?
The IUPAC name of 1,5-dichloro-3-fluorocyclohexa-1,3-diene (CID 19695661) is 1,5-dichloro-3-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 1,5-dichloro-3-fluorocyclohexa-1,3-diene?
The canonical SMILES for 1,5-dichloro-3-fluorocyclohexa-1,3-diene is FC1=CC(Cl)CC(Cl)=C1.
What is the InChIKey of 1,5-dichloro-3-fluorocyclohexa-1,3-diene?
The InChIKey is COEJMTIWKIBBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2F/c7-4-1-5(8)3-6(9)2-4/h2-4H,1H2.
What are the key properties of 1,5-dichloro-3-fluorocyclohexa-1,3-diene?
1,5-dichloro-3-fluorocyclohexa-1,3-diene has a molecular weight of 167.01 g/mol, XLogP of 2.97, 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-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 19695661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).