1-tert-butyl-4-(trifluoromethyl)bicyclo[2.2.2]octane

C13H21F3 — CID 146488342

IUPAC1-tert-butyl-4-(trifluoromethyl)bicyclo[2.2.2]octane
SMILESCC(C)(C)C12CCC(C(F)(F)F)(CC1)CC2
InChIInChI=1S/C13H21F3/c1-10(2,3)11-4-7-12(8-5-11,9-6-11)13(14,15)16/h4-9H2,1-3H3
InChIKeyLWXMKGFZJXULDN-UHFFFAOYSA-N
MW234.30 g/mol
LogP4.94
Rot. Bonds

About 1-tert-butyl-4-(trifluoromethyl)bicyclo[2.2.2]octane

1-tert-butyl-4-(trifluoromethyl)bicyclo[2.2.2]octane (PubChem CID 146488342) has the molecular formula C13H21F3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-tert-butyl-4-(trifluoromethyl)bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-tert-butyl-4-(trifluoromethyl)bicyclo[2.2.2]octane
PubChem CID146488342
Molecular FormulaC13H21F3
Molecular Weight234.30 g/mol
Exact Mass234.16
IUPAC Name1-tert-butyl-4-(trifluoromethyl)bicyclo[2.2.2]octane
SMILESCC(C)(C)C12CCC(C(F)(F)F)(CC1)CC2
InChIInChI=1S/C13H21F3/c1-10(2,3)11-4-7-12(8-5-11,9-6-11)13(14,15)16/h4-9H2,1-3H3
InChIKeyLWXMKGFZJXULDN-UHFFFAOYSA-N
XLogP4.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(trifluoromethyl)bicyclo[2.2.2]octane?
The IUPAC name of 1-tert-butyl-4-(trifluoromethyl)bicyclo[2.2.2]octane (CID 146488342) is 1-tert-butyl-4-(trifluoromethyl)bicyclo[2.2.2]octane.
What is the SMILES notation for 1-tert-butyl-4-(trifluoromethyl)bicyclo[2.2.2]octane?
The canonical SMILES for 1-tert-butyl-4-(trifluoromethyl)bicyclo[2.2.2]octane is CC(C)(C)C12CCC(C(F)(F)F)(CC1)CC2.
What is the InChIKey of 1-tert-butyl-4-(trifluoromethyl)bicyclo[2.2.2]octane?
The InChIKey is LWXMKGFZJXULDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3/c1-10(2,3)11-4-7-12(8-5-11,9-6-11)13(14,15)16/h4-9H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(trifluoromethyl)bicyclo[2.2.2]octane?
1-tert-butyl-4-(trifluoromethyl)bicyclo[2.2.2]octane has a molecular weight of 234.30 g/mol, XLogP of 4.94, 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-(trifluoromethyl)bicyclo[2.2.2]octane is sourced from PubChem (CID 146488342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).