2-[2,3-dimethyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C18H22F12O3 — CID 21053308

About 2-[2,3-dimethyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2,3-dimethyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 21053308) has the molecular formula C18H22F12O3 and a molecular weight of 514.35 g/mol. Its IUPAC name is 2-[2,3-dimethyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[2,3-dimethyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 21053308
• Molecular Formula: C18H22F12O3
• Molecular Weight: 514.35 g/mol
• Exact Mass: 514.14
• IUPAC Name: 2-[2,3-dimethyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• SMILES: COCOC(CC1CC2C(C)C(C)C1C2C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H22F12O3/c1-7-8(2)11-9(5-13(15(19,20)21,16(22,23)24)33-6-32-3)4-10(7)12(11)14(31,17(25,26)27)18(28,29)30/h7-12,31H,4-6H2,1-3H3
• InChIKey: CJMVJFWHPCIAIK-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.35
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The IUPAC name of 2-[2,3-dimethyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 21053308) is 2-[2,3-dimethyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

What is the SMILES notation for 2-[2,3-dimethyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The canonical SMILES for 2-[2,3-dimethyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is COCOC(CC1CC2C(C)C(C)C1C2C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[2,3-dimethyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The InChIKey is CJMVJFWHPCIAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O3/c1-7-8(2)11-9(5-13(15(19,20)21,16(22,23)24)33-6-32-3)4-10(7)12(11)14(31,17(25,26)27)18(28,29)30/h7-12,31H,4-6H2,1-3H3.

What are the key properties of 2-[2,3-dimethyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

2-[2,3-dimethyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 514.35 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dimethyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 21053308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).