5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane

C16H24F6O2 — CID 20743942

IUPAC5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
SMILESCCOCOC(CC1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H24F6O2/c1-4-23-8-24-14(15(17,18)19,16(20,21)22)7-12-5-11-6-13(12)10(3)9(11)2/h9-13H,4-8H2,1-3H3
InChIKeyYBBAGAHXDBCQQY-UHFFFAOYSA-N
MW362.35 g/mol
LogP5.18
Rot. Bonds6

About 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane

5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane (PubChem CID 20743942) has the molecular formula C16H24F6O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
PubChem CID20743942
Molecular FormulaC16H24F6O2
Molecular Weight362.35 g/mol
Exact Mass362.17
IUPAC Name5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
SMILESCCOCOC(CC1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H24F6O2/c1-4-23-8-24-14(15(17,18)19,16(20,21)22)7-12-5-11-6-13(12)10(3)9(11)2/h9-13H,4-8H2,1-3H3
InChIKeyYBBAGAHXDBCQQY-UHFFFAOYSA-N
XLogP5.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.35
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane (CID 20743942) is 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane is CCOCOC(CC1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane?
The InChIKey is YBBAGAHXDBCQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F6O2/c1-4-23-8-24-14(15(17,18)19,16(20,21)22)7-12-5-11-6-13(12)10(3)9(11)2/h9-13H,4-8H2,1-3H3.
What are the key properties of 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane?
5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane has a molecular weight of 362.35 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 20743942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).