2,2,3-trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane

C18H27F3 — CID 59481056

IUPAC2,2,3-trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
SMILESCC12CCC(C34CCC(C)(CC3)C(F)C4(F)F)(CC1)CC2
InChIInChI=1S/C18H27F3/c1-14-3-8-16(9-4-14,10-5-14)17-11-6-15(2,7-12-17)13(19)18(17,20)21/h13H,3-12H2,1-2H3
InChIKeyPNIXQPJAKMFNIG-UHFFFAOYSA-N
MW300.41 g/mol
LogP5.90
Rot. Bonds1

About 2,2,3-trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane

2,2,3-trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane (PubChem CID 59481056) has the molecular formula C18H27F3 and a molecular weight of 300.41 g/mol. Its IUPAC name is 2,2,3-trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane.

Molecular Properties

Compound Name2,2,3-trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
PubChem CID59481056
Molecular FormulaC18H27F3
Molecular Weight300.41 g/mol
Exact Mass300.21
IUPAC Name2,2,3-trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
SMILESCC12CCC(C34CCC(C)(CC3)C(F)C4(F)F)(CC1)CC2
InChIInChI=1S/C18H27F3/c1-14-3-8-16(9-4-14,10-5-14)17-11-6-15(2,7-12-17)13(19)18(17,20)21/h13H,3-12H2,1-2H3
InChIKeyPNIXQPJAKMFNIG-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.41
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane?
The IUPAC name of 2,2,3-trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane (CID 59481056) is 2,2,3-trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane.
What is the SMILES notation for 2,2,3-trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane?
The canonical SMILES for 2,2,3-trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane is CC12CCC(C34CCC(C)(CC3)C(F)C4(F)F)(CC1)CC2.
What is the InChIKey of 2,2,3-trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane?
The InChIKey is PNIXQPJAKMFNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3/c1-14-3-8-16(9-4-14,10-5-14)17-11-6-15(2,7-12-17)13(19)18(17,20)21/h13H,3-12H2,1-2H3.
What are the key properties of 2,2,3-trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane?
2,2,3-trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane has a molecular weight of 300.41 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trifluoro-4-methyl-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane is sourced from PubChem (CID 59481056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).