5-chloro-5-(2-chloroethyl)-2-fluorocyclohexa-1,3-diene

C8H9Cl2F — CID 86673105

IUPAC5-chloro-5-(2-chloroethyl)-2-fluorocyclohexa-1,3-diene
SMILESFC1=CCC(Cl)(CCCl)C=C1
InChIInChI=1S/C8H9Cl2F/c9-6-5-8(10)3-1-7(11)2-4-8/h1-3H,4-6H2
InChIKeyLVWXLMZMMHBBIL-UHFFFAOYSA-N
MW195.06 g/mol
LogP3.41
Rot. Bonds2

About 5-chloro-5-(2-chloroethyl)-2-fluorocyclohexa-1,3-diene

5-chloro-5-(2-chloroethyl)-2-fluorocyclohexa-1,3-diene (PubChem CID 86673105) has the molecular formula C8H9Cl2F and a molecular weight of 195.06 g/mol. Its IUPAC name is 5-chloro-5-(2-chloroethyl)-2-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-5-(2-chloroethyl)-2-fluorocyclohexa-1,3-diene
PubChem CID86673105
Molecular FormulaC8H9Cl2F
Molecular Weight195.06 g/mol
Exact Mass194.01
IUPAC Name5-chloro-5-(2-chloroethyl)-2-fluorocyclohexa-1,3-diene
SMILESFC1=CCC(Cl)(CCCl)C=C1
InChIInChI=1S/C8H9Cl2F/c9-6-5-8(10)3-1-7(11)2-4-8/h1-3H,4-6H2
InChIKeyLVWXLMZMMHBBIL-UHFFFAOYSA-N
XLogP3.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 53.41
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

2,4-Dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 137797114
5-Chloro-6-ethyl-1-fluorocyclohexa-1,3-diene
CID 20777183
6-[(E)-3-chloroprop-2-enyl]-1,6-difluorocyclohexa-1,3-diene
CID 21113197
5-[(E)-3-chloroprop-2-enyl]-1,5-difluorocyclohexa-1,3-diene
CID 21113198
2-chloro-5-[(E)-3-chloroprop-2-enyl]-5-fluorocyclohexa-1,3-diene
CID 21113199
6-Chloro-2-fluoro-5-propylcyclohexa-1,3-diene
CID 66612589
1-Chloro-5-ethyl-2-fluorocyclohexa-1,3-diene
CID 69946131
1,5,6-Trichloro-2,3,6-tris(fluoromethyl)cyclohexa-1,3-diene
CID 88693682
(6R)-2,6-dichloro-5-ethyl-1-fluorocyclohexa-1,3-diene
CID 89189799
5-Chloro-2-fluoro-1-methylcyclohexa-1,3-diene
CID 89311761
1,6-Dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene
CID 91129018
1,5-Dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene
CID 126663787

Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-(2-chloroethyl)-2-fluorocyclohexa-1,3-diene?
The IUPAC name of 5-chloro-5-(2-chloroethyl)-2-fluorocyclohexa-1,3-diene (CID 86673105) is 5-chloro-5-(2-chloroethyl)-2-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-5-(2-chloroethyl)-2-fluorocyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-5-(2-chloroethyl)-2-fluorocyclohexa-1,3-diene is FC1=CCC(Cl)(CCCl)C=C1.
What is the InChIKey of 5-chloro-5-(2-chloroethyl)-2-fluorocyclohexa-1,3-diene?
The InChIKey is LVWXLMZMMHBBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2F/c9-6-5-8(10)3-1-7(11)2-4-8/h1-3H,4-6H2.
What are the key properties of 5-chloro-5-(2-chloroethyl)-2-fluorocyclohexa-1,3-diene?
5-chloro-5-(2-chloroethyl)-2-fluorocyclohexa-1,3-diene has a molecular weight of 195.06 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-(2-chloroethyl)-2-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 86673105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).