[8,8,8-trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate

C21H32F6O4 — CID 58640835

IUPAC[8,8,8-trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(C)(C)OC(CCCCCCOC(=O)C1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H32F6O4/c1-18(2,29-3)31-19(20(22,23)24,21(25,26)27)10-6-4-5-7-11-30-17(28)16-13-14-8-9-15(16)12-14/h14-16H,4-13H2,1-3H3
InChIKeyNEZKZEZAKUOTLH-UHFFFAOYSA-N
MW462.47 g/mol
LogP6.18
Rot. Bonds11

About [8,8,8-trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate

[8,8,8-trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58640835) has the molecular formula C21H32F6O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is [8,8,8-trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[8,8,8-trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58640835
Molecular FormulaC21H32F6O4
Molecular Weight462.47 g/mol
Exact Mass462.22
IUPAC Name[8,8,8-trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(C)(C)OC(CCCCCCOC(=O)C1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H32F6O4/c1-18(2,29-3)31-19(20(22,23)24,21(25,26)27)10-6-4-5-7-11-30-17(28)16-13-14-8-9-15(16)12-14/h14-16H,4-13H2,1-3H3
InChIKeyNEZKZEZAKUOTLH-UHFFFAOYSA-N
XLogP6.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [8,8,8-trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [8,8,8-trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate (CID 58640835) is [8,8,8-trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [8,8,8-trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [8,8,8-trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate is COC(C)(C)OC(CCCCCCOC(=O)C1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [8,8,8-trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NEZKZEZAKUOTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F6O4/c1-18(2,29-3)31-19(20(22,23)24,21(25,26)27)10-6-4-5-7-11-30-17(28)16-13-14-8-9-15(16)12-14/h14-16H,4-13H2,1-3H3.
What are the key properties of [8,8,8-trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate?
[8,8,8-trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 462.47 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8,8,8-trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58640835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).