[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane

C23H35F3O4 — CID 90819069

About [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane

[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane (PubChem CID 90819069) has the molecular formula C23H35F3O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane.

Molecular Properties

• Compound Name: [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane
• PubChem CID: 90819069
• Molecular Formula: C23H35F3O4
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.25
• IUPAC Name: [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane
• SMILES: CC(C)C.CC1(C)C2CCC1(C(=O)OC(CC1CC3CCC1C3)C(F)(F)F)OC2=O
• InChI: InChI=1S/C19H25F3O4.C4H10/c1-17(2)13-5-6-18(17,26-15(13)23)16(24)25-14(19(20,21)22)9-12-8-10-3-4-11(12)7-10;1-4(2)3/h10-14H,3-9H2,1-2H3;4H,1-3H3
• InChIKey: OZKIQQHUAHBPAZ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane?

The IUPAC name of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane (CID 90819069) is [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane.

What is the SMILES notation for [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane?

The canonical SMILES for [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane is CC(C)C.CC1(C)C2CCC1(C(=O)OC(CC1CC3CCC1C3)C(F)(F)F)OC2=O.

What is the InChIKey of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane?

The InChIKey is OZKIQQHUAHBPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O4.C4H10/c1-17(2)13-5-6-18(17,26-15(13)23)16(24)25-14(19(20,21)22)9-12-8-10-3-4-11(12)7-10;1-4(2)3/h10-14H,3-9H2,1-2H3;4H,1-3H3.

What are the key properties of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane?

[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane has a molecular weight of 432.52 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane is sourced from PubChem (CID 90819069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).