4-(4-bromo-1-methylcyclohexyl)-1-fluorocyclohexene

C13H20BrF — CID 18979665

IUPAC4-(4-bromo-1-methylcyclohexyl)-1-fluorocyclohexene
SMILESCC1(C2CC=C(F)CC2)CCC(Br)CC1
InChIInChI=1S/C13H20BrF/c1-13(8-6-11(14)7-9-13)10-2-4-12(15)5-3-10/h4,10-11H,2-3,5-9H2,1H3
InChIKeyXLEFZWAIACHDPZ-UHFFFAOYSA-N
MW275.20 g/mol
LogP4.98
Rot. Bonds1

About 4-(4-bromo-1-methylcyclohexyl)-1-fluorocyclohexene

4-(4-bromo-1-methylcyclohexyl)-1-fluorocyclohexene (PubChem CID 18979665) has the molecular formula C13H20BrF and a molecular weight of 275.20 g/mol. Its IUPAC name is 4-(4-bromo-1-methylcyclohexyl)-1-fluorocyclohexene.

Molecular Properties

Compound Name4-(4-bromo-1-methylcyclohexyl)-1-fluorocyclohexene
PubChem CID18979665
Molecular FormulaC13H20BrF
Molecular Weight275.20 g/mol
Exact Mass274.07
IUPAC Name4-(4-bromo-1-methylcyclohexyl)-1-fluorocyclohexene
SMILESCC1(C2CC=C(F)CC2)CCC(Br)CC1
InChIInChI=1S/C13H20BrF/c1-13(8-6-11(14)7-9-13)10-2-4-12(15)5-3-10/h4,10-11H,2-3,5-9H2,1H3
InChIKeyXLEFZWAIACHDPZ-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1-methylcyclohexyl)-1-fluorocyclohexene?
The IUPAC name of 4-(4-bromo-1-methylcyclohexyl)-1-fluorocyclohexene (CID 18979665) is 4-(4-bromo-1-methylcyclohexyl)-1-fluorocyclohexene.
What is the SMILES notation for 4-(4-bromo-1-methylcyclohexyl)-1-fluorocyclohexene?
The canonical SMILES for 4-(4-bromo-1-methylcyclohexyl)-1-fluorocyclohexene is CC1(C2CC=C(F)CC2)CCC(Br)CC1.
What is the InChIKey of 4-(4-bromo-1-methylcyclohexyl)-1-fluorocyclohexene?
The InChIKey is XLEFZWAIACHDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrF/c1-13(8-6-11(14)7-9-13)10-2-4-12(15)5-3-10/h4,10-11H,2-3,5-9H2,1H3.
What are the key properties of 4-(4-bromo-1-methylcyclohexyl)-1-fluorocyclohexene?
4-(4-bromo-1-methylcyclohexyl)-1-fluorocyclohexene has a molecular weight of 275.20 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1-methylcyclohexyl)-1-fluorocyclohexene is sourced from PubChem (CID 18979665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).