2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane

C23H32F12O4 — CID 58205890

IUPAC2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane
SMILESCCOC(COCC1CC2CC(OCOC(CC(C)CC)(C(F)(F)F)C(F)(F)F)C1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H32F12O4/c1-4-13(3)9-18(20(24,25)26,21(27,28)29)39-12-37-17-8-14-6-15(16(17)7-14)10-36-11-19(38-5-2,22(30,31)32)23(33,34)35/h13-17H,4-12H2,1-3H3
InChIKeyMZPXYOVJOCDSBT-UHFFFAOYSA-N
MW600.48 g/mol
LogP7.61
Rot. Bonds13

About 2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane

2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane (PubChem CID 58205890) has the molecular formula C23H32F12O4 and a molecular weight of 600.48 g/mol. Its IUPAC name is 2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane
PubChem CID58205890
Molecular FormulaC23H32F12O4
Molecular Weight600.48 g/mol
Exact Mass600.21
IUPAC Name2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane
SMILESCCOC(COCC1CC2CC(OCOC(CC(C)CC)(C(F)(F)F)C(F)(F)F)C1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H32F12O4/c1-4-13(3)9-18(20(24,25)26,21(27,28)29)39-12-37-17-8-14-6-15(16(17)7-14)10-36-11-19(38-5-2,22(30,31)32)23(33,34)35/h13-17H,4-12H2,1-3H3
InChIKeyMZPXYOVJOCDSBT-UHFFFAOYSA-N
XLogP7.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.48
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane (CID 58205890) is 2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane is CCOC(COCC1CC2CC(OCOC(CC(C)CC)(C(F)(F)F)C(F)(F)F)C1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane?
The InChIKey is MZPXYOVJOCDSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F12O4/c1-4-13(3)9-18(20(24,25)26,21(27,28)29)39-12-37-17-8-14-6-15(16(17)7-14)10-36-11-19(38-5-2,22(30,31)32)23(33,34)35/h13-17H,4-12H2,1-3H3.
What are the key properties of 2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane?
2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane has a molecular weight of 600.48 g/mol, XLogP of 7.61, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane is sourced from PubChem (CID 58205890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).