4,8-bis[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]tricyclo[5.2.1.02,6]decane

C24H32F12O6 — CID 21053452

IUPAC4,8-bis[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]tricyclo[5.2.1.02,6]decane
SMILESCOCOC(COCC1CC2C3CC(COCC(OCOC)(C(F)(F)F)C(F)(F)F)C(C3)C2C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H32F12O6/c1-37-11-41-19(21(25,26)27,22(28,29)30)9-39-7-13-3-16-14-5-15(17(6-14)18(16)4-13)8-40-10-20(23(31,32)33,24(34,35)36)42-12-38-2/h13-18H,3-12H2,1-2H3
InChIKeyUZFFETMPLYANHF-UHFFFAOYSA-N
MW644.49 g/mol
LogP6.29
Rot. Bonds14

About 4,8-bis[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]tricyclo[5.2.1.02,6]decane

4,8-bis[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]tricyclo[5.2.1.02,6]decane (PubChem CID 21053452) has the molecular formula C24H32F12O6 and a molecular weight of 644.49 g/mol. Its IUPAC name is 4,8-bis[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name4,8-bis[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]tricyclo[5.2.1.02,6]decane
PubChem CID21053452
Molecular FormulaC24H32F12O6
Molecular Weight644.49 g/mol
Exact Mass644.20
IUPAC Name4,8-bis[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]tricyclo[5.2.1.02,6]decane
SMILESCOCOC(COCC1CC2C3CC(COCC(OCOC)(C(F)(F)F)C(F)(F)F)C(C3)C2C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H32F12O6/c1-37-11-41-19(21(25,26)27,22(28,29)30)9-39-7-13-3-16-14-5-15(17(6-14)18(16)4-13)8-40-10-20(23(31,32)33,24(34,35)36)42-12-38-2/h13-18H,3-12H2,1-2H3
InChIKeyUZFFETMPLYANHF-UHFFFAOYSA-N
XLogP6.29
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.49
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4,8-bis[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]tricyclo[5.2.1.02,6]decane?
The IUPAC name of 4,8-bis[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]tricyclo[5.2.1.02,6]decane (CID 21053452) is 4,8-bis[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 4,8-bis[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]tricyclo[5.2.1.02,6]decane?
The canonical SMILES for 4,8-bis[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]tricyclo[5.2.1.02,6]decane is COCOC(COCC1CC2C3CC(COCC(OCOC)(C(F)(F)F)C(F)(F)F)C(C3)C2C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,8-bis[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]tricyclo[5.2.1.02,6]decane?
The InChIKey is UZFFETMPLYANHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F12O6/c1-37-11-41-19(21(25,26)27,22(28,29)30)9-39-7-13-3-16-14-5-15(17(6-14)18(16)4-13)8-40-10-20(23(31,32)33,24(34,35)36)42-12-38-2/h13-18H,3-12H2,1-2H3.
What are the key properties of 4,8-bis[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]tricyclo[5.2.1.02,6]decane?
4,8-bis[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]tricyclo[5.2.1.02,6]decane has a molecular weight of 644.49 g/mol, XLogP of 6.29, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 21053452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).