4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane

C21H27F9O2 — CID 58776708

IUPAC4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCCOCOC(CC1(F)C2CC(C3C4CC(C(C)C4C)C32)C1(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H27F9O2/c1-4-31-8-32-18(20(25,26)27,21(28,29)30)7-17(22)13-6-14(19(17,23)24)16-12-5-11(15(13)16)9(2)10(12)3/h9-16H,4-8H2,1-3H3
InChIKeyXKQVSBOEEQPIDZ-UHFFFAOYSA-N
MW482.43 g/mol
LogP6.40
Rot. Bonds6

About 4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane

4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 58776708) has the molecular formula C21H27F9O2 and a molecular weight of 482.43 g/mol. Its IUPAC name is 4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID58776708
Molecular FormulaC21H27F9O2
Molecular Weight482.43 g/mol
Exact Mass482.19
IUPAC Name4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCCOCOC(CC1(F)C2CC(C3C4CC(C(C)C4C)C32)C1(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H27F9O2/c1-4-31-8-32-18(20(25,26)27,21(28,29)30)7-17(22)13-6-14(19(17,23)24)16-12-5-11(15(13)16)9(2)10(12)3/h9-16H,4-8H2,1-3H3
InChIKeyXKQVSBOEEQPIDZ-UHFFFAOYSA-N
XLogP6.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.43
LogP ≤ 56.40
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)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane (CID 58776708) is 4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane is CCOCOC(CC1(F)C2CC(C3C4CC(C(C)C4C)C32)C1(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is XKQVSBOEEQPIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F9O2/c1-4-31-8-32-18(20(25,26)27,21(28,29)30)7-17(22)13-6-14(19(17,23)24)16-12-5-11(15(13)16)9(2)10(12)3/h9-16H,4-8H2,1-3H3.
What are the key properties of 4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 482.43 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5,5-trifluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 58776708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).