4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane

C20H27F7O2 — CID 20743955

IUPAC4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCCOCOC(C(F)(F)F)(C(F)(F)F)C1(F)CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C20H27F7O2/c1-4-28-8-29-18(19(22,23)24,20(25,26)27)17(21)7-11-5-14(17)16-13-6-12(15(11)16)9(2)10(13)3/h9-16H,4-8H2,1-3H3
InChIKeyHHBFBDUIXBDSIX-UHFFFAOYSA-N
MW432.42 g/mol
LogP5.76
Rot. Bonds5

About 4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane

4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 20743955) has the molecular formula C20H27F7O2 and a molecular weight of 432.42 g/mol. Its IUPAC name is 4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID20743955
Molecular FormulaC20H27F7O2
Molecular Weight432.42 g/mol
Exact Mass432.19
IUPAC Name4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCCOCOC(C(F)(F)F)(C(F)(F)F)C1(F)CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C20H27F7O2/c1-4-28-8-29-18(19(22,23)24,20(25,26)27)17(21)7-11-5-14(17)16-13-6-12(15(11)16)9(2)10(13)3/h9-16H,4-8H2,1-3H3
InChIKeyHHBFBDUIXBDSIX-UHFFFAOYSA-N
XLogP5.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', '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 4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane (CID 20743955) is 4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane is CCOCOC(C(F)(F)F)(C(F)(F)F)C1(F)CC2CC1C1C3CC(C(C)C3C)C21.
What is the InChIKey of 4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is HHBFBDUIXBDSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F7O2/c1-4-28-8-29-18(19(22,23)24,20(25,26)27)17(21)7-11-5-14(17)16-13-6-12(15(11)16)9(2)10(13)3/h9-16H,4-8H2,1-3H3.
What are the key properties of 4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 432.42 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 20743955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).