1-tert-butyl-4-fluorobicyclo[2.2.2]octane

C12H21F — CID 12765182

IUPAC1-tert-butyl-4-fluorobicyclo[2.2.2]octane
SMILESCC(C)(C)C12CCC(F)(CC1)CC2
InChIInChI=1S/C12H21F/c1-10(2,3)11-4-7-12(13,8-5-11)9-6-11/h4-9H2,1-3H3
InChIKeyONYJZQPKJXHOFT-UHFFFAOYSA-N
MW184.30 g/mol
LogP4.09
Rot. Bonds

About 1-tert-butyl-4-fluorobicyclo[2.2.2]octane

1-tert-butyl-4-fluorobicyclo[2.2.2]octane (PubChem CID 12765182) has the molecular formula C12H21F and a molecular weight of 184.30 g/mol. Its IUPAC name is 1-tert-butyl-4-fluorobicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-tert-butyl-4-fluorobicyclo[2.2.2]octane
PubChem CID12765182
Molecular FormulaC12H21F
Molecular Weight184.30 g/mol
Exact Mass184.16
IUPAC Name1-tert-butyl-4-fluorobicyclo[2.2.2]octane
SMILESCC(C)(C)C12CCC(F)(CC1)CC2
InChIInChI=1S/C12H21F/c1-10(2,3)11-4-7-12(13,8-5-11)9-6-11/h4-9H2,1-3H3
InChIKeyONYJZQPKJXHOFT-UHFFFAOYSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-Methylbicyclo[2.2.2]octane
CID 12636185
Pentylbicyclo[2.2.2]octane
CID 13184608
2,2-Dimethylbicyclo(2.2.2)octane
CID 20319842
1-Fluoro-4-methylbicyclo[2.2.2]octane
CID 549389
1-Ethyl-4-fluorobicyclo[2.2.2]octane
CID 12765176
1-Fluoro-4-propan-2-ylbicyclo[2.2.2]octane
CID 12765179
1-Fluor-3,5,7-trimethyladamantan
CID 23235267
1,2-Dimethylbicyclo[2.2.2]octane
CID 71400690
1,3-Dimethylbicyclo[2.2.2]octane
CID 73822194
Dicyclohexyl dimethylcyclohexane
CID 129685888
1-Tert-butyl-4-fluoroadamantane
CID 15306067
1-[4-(2-Fluoroethyl)cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane
CID 18344054

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-fluorobicyclo[2.2.2]octane?
The IUPAC name of 1-tert-butyl-4-fluorobicyclo[2.2.2]octane (CID 12765182) is 1-tert-butyl-4-fluorobicyclo[2.2.2]octane.
What is the SMILES notation for 1-tert-butyl-4-fluorobicyclo[2.2.2]octane?
The canonical SMILES for 1-tert-butyl-4-fluorobicyclo[2.2.2]octane is CC(C)(C)C12CCC(F)(CC1)CC2.
What is the InChIKey of 1-tert-butyl-4-fluorobicyclo[2.2.2]octane?
The InChIKey is ONYJZQPKJXHOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F/c1-10(2,3)11-4-7-12(13,8-5-11)9-6-11/h4-9H2,1-3H3.
What are the key properties of 1-tert-butyl-4-fluorobicyclo[2.2.2]octane?
1-tert-butyl-4-fluorobicyclo[2.2.2]octane has a molecular weight of 184.30 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-fluorobicyclo[2.2.2]octane is sourced from PubChem (CID 12765182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).