2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene

C15H19F2I — CID 59481100

IUPAC2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene
SMILESCC1=CCC(C23CCC(I)(CC2)C(F)=C3F)CC1
InChIInChI=1S/C15H19F2I/c1-10-2-4-11(5-3-10)14-6-8-15(18,9-7-14)13(17)12(14)16/h2,11H,3-9H2,1H3
InChIKeySQLVEFUZRGYYJX-UHFFFAOYSA-N
MW364.22 g/mol
LogP5.63
Rot. Bonds1

About 2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene

2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene (PubChem CID 59481100) has the molecular formula C15H19F2I and a molecular weight of 364.22 g/mol. Its IUPAC name is 2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene
PubChem CID59481100
Molecular FormulaC15H19F2I
Molecular Weight364.22 g/mol
Exact Mass364.05
IUPAC Name2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene
SMILESCC1=CCC(C23CCC(I)(CC2)C(F)=C3F)CC1
InChIInChI=1S/C15H19F2I/c1-10-2-4-11(5-3-10)14-6-8-15(18,9-7-14)13(17)12(14)16/h2,11H,3-9H2,1H3
InChIKeySQLVEFUZRGYYJX-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.22
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene?
The IUPAC name of 2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene (CID 59481100) is 2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene is CC1=CCC(C23CCC(I)(CC2)C(F)=C3F)CC1.
What is the InChIKey of 2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene?
The InChIKey is SQLVEFUZRGYYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2I/c1-10-2-4-11(5-3-10)14-6-8-15(18,9-7-14)13(17)12(14)16/h2,11H,3-9H2,1H3.
What are the key properties of 2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene?
2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene has a molecular weight of 364.22 g/mol, XLogP of 5.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 59481100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).