2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane

C16H21F9O2 — CID 20781751

IUPAC2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane
SMILESCOCOC(CCC1(F)C2CC(C(C)C2C)C1(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H21F9O2/c1-8-9(2)11-6-10(8)12(17,14(11,18)19)4-5-13(15(20,21)22,16(23,24)25)27-7-26-3/h8-11H,4-7H2,1-3H3
InChIKeyQXDMIPSJIPGEHG-UHFFFAOYSA-N
MW416.32 g/mol
LogP5.52
Rot. Bonds6

About 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane

2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane (PubChem CID 20781751) has the molecular formula C16H21F9O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane
PubChem CID20781751
Molecular FormulaC16H21F9O2
Molecular Weight416.32 g/mol
Exact Mass416.14
IUPAC Name2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane
SMILESCOCOC(CCC1(F)C2CC(C(C)C2C)C1(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H21F9O2/c1-8-9(2)11-6-10(8)12(17,14(11,18)19)4-5-13(15(20,21)22,16(23,24)25)27-7-26-3/h8-11H,4-7H2,1-3H3
InChIKeyQXDMIPSJIPGEHG-UHFFFAOYSA-N
XLogP5.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.32
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane (CID 20781751) is 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane is COCOC(CCC1(F)C2CC(C(C)C2C)C1(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane?
The InChIKey is QXDMIPSJIPGEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F9O2/c1-8-9(2)11-6-10(8)12(17,14(11,18)19)4-5-13(15(20,21)22,16(23,24)25)27-7-26-3/h8-11H,4-7H2,1-3H3.
What are the key properties of 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane?
2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane has a molecular weight of 416.32 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 20781751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).