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

C21H30F6O2 — CID 20743956

IUPAC9-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCCOCOC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H30F6O2/c1-4-28-9-29-19(20(22,23)24,21(25,26)27)8-13-5-12-6-16(13)18-15-7-14(17(12)18)10(2)11(15)3/h10-18H,4-9H2,1-3H3
InChIKeyZXFQVBWRWFSNOM-UHFFFAOYSA-N
MW428.46 g/mol
LogP6.06
Rot. Bonds6

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

9-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 20743956) has the molecular formula C21H30F6O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 9-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name9-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID20743956
Molecular FormulaC21H30F6O2
Molecular Weight428.46 g/mol
Exact Mass428.21
IUPAC Name9-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCCOCOC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H30F6O2/c1-4-28-9-29-19(20(22,23)24,21(25,26)27)8-13-5-12-6-16(13)18-15-7-14(17(12)18)10(2)11(15)3/h10-18H,4-9H2,1-3H3
InChIKeyZXFQVBWRWFSNOM-UHFFFAOYSA-N
XLogP6.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 56.06
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 9-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 9-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane (CID 20743956) is 9-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 9-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 9-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane is CCOCOC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 9-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is ZXFQVBWRWFSNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F6O2/c1-4-28-9-29-19(20(22,23)24,21(25,26)27)8-13-5-12-6-16(13)18-15-7-14(17(12)18)10(2)11(15)3/h10-18H,4-9H2,1-3H3.
What are the key properties of 9-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
9-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 428.46 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 20743956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).