1-(chloromethyl)-3,3,4,4,5,5,6,6-octafluoro-2-methylcyclohexene

C8H5ClF8 — CID 154202627

IUPAC1-(chloromethyl)-3,3,4,4,5,5,6,6-octafluoro-2-methylcyclohexene
SMILESCC1=C(CCl)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C8H5ClF8/c1-3-4(2-9)6(12,13)8(16,17)7(14,15)5(3,10)11/h2H2,1H3
InChIKeyDEDDGTGPHUDZDW-UHFFFAOYSA-N
MW288.57 g/mol
LogP4.10
Rot. Bonds1

About 1-(chloromethyl)-3,3,4,4,5,5,6,6-octafluoro-2-methylcyclohexene

1-(chloromethyl)-3,3,4,4,5,5,6,6-octafluoro-2-methylcyclohexene (PubChem CID 154202627) has the molecular formula C8H5ClF8 and a molecular weight of 288.57 g/mol. Its IUPAC name is 1-(chloromethyl)-3,3,4,4,5,5,6,6-octafluoro-2-methylcyclohexene.

Molecular Properties

Compound Name1-(chloromethyl)-3,3,4,4,5,5,6,6-octafluoro-2-methylcyclohexene
PubChem CID154202627
Molecular FormulaC8H5ClF8
Molecular Weight288.57 g/mol
Exact Mass288.00
IUPAC Name1-(chloromethyl)-3,3,4,4,5,5,6,6-octafluoro-2-methylcyclohexene
SMILESCC1=C(CCl)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C8H5ClF8/c1-3-4(2-9)6(12,13)8(16,17)7(14,15)5(3,10)11/h2H2,1H3
InChIKeyDEDDGTGPHUDZDW-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.57
LogP ≤ 54.10
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3,3,4,4,5,5,6,6-octafluoro-2-methylcyclohexene?
The IUPAC name of 1-(chloromethyl)-3,3,4,4,5,5,6,6-octafluoro-2-methylcyclohexene (CID 154202627) is 1-(chloromethyl)-3,3,4,4,5,5,6,6-octafluoro-2-methylcyclohexene.
What is the SMILES notation for 1-(chloromethyl)-3,3,4,4,5,5,6,6-octafluoro-2-methylcyclohexene?
The canonical SMILES for 1-(chloromethyl)-3,3,4,4,5,5,6,6-octafluoro-2-methylcyclohexene is CC1=C(CCl)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1-(chloromethyl)-3,3,4,4,5,5,6,6-octafluoro-2-methylcyclohexene?
The InChIKey is DEDDGTGPHUDZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF8/c1-3-4(2-9)6(12,13)8(16,17)7(14,15)5(3,10)11/h2H2,1H3.
What are the key properties of 1-(chloromethyl)-3,3,4,4,5,5,6,6-octafluoro-2-methylcyclohexene?
1-(chloromethyl)-3,3,4,4,5,5,6,6-octafluoro-2-methylcyclohexene has a molecular weight of 288.57 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3,3,4,4,5,5,6,6-octafluoro-2-methylcyclohexene is sourced from PubChem (CID 154202627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).