1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

C15H16ClF3O3 — CID 70411188

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3ccc(Cl)c(C(F)(F)F)c3)(OC1)OC2
InChIInChI=1S/C15H16ClF3O3/c1-2-5-13-7-20-15(21-8-13,22-9-13)10-3-4-12(16)11(6-10)14(17,18)19/h3-4,6H,2,5,7-9H2,1H3
InChIKeyGBXRPCPJICAKSJ-UHFFFAOYSA-N
MW336.74 g/mol
LogP4.33
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 70411188) has the molecular formula C15H16ClF3O3 and a molecular weight of 336.74 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID70411188
Molecular FormulaC15H16ClF3O3
Molecular Weight336.74 g/mol
Exact Mass336.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3ccc(Cl)c(C(F)(F)F)c3)(OC1)OC2
InChIInChI=1S/C15H16ClF3O3/c1-2-5-13-7-20-15(21-8-13,22-9-13)10-3-4-12(16)11(6-10)14(17,18)19/h3-4,6H,2,5,7-9H2,1H3
InChIKeyGBXRPCPJICAKSJ-UHFFFAOYSA-N
XLogP4.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 70411188) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCC12COC(c3ccc(Cl)c(C(F)(F)F)c3)(OC1)OC2.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is GBXRPCPJICAKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3O3/c1-2-5-13-7-20-15(21-8-13,22-9-13)10-3-4-12(16)11(6-10)14(17,18)19/h3-4,6H,2,5,7-9H2,1H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 336.74 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 70411188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).