1,1-difluoro-3-(2-methylpropyl)-3-propan-2-ylcyclobutane;2,5-dimethylhexan-3-ylcyclopropane;1-(2-methylpropyl)-1-propan-2-ylcyclobutane

C33H64F2 — CID 157405273

About 1,1-difluoro-3-(2-methylpropyl)-3-propan-2-ylcyclobutane;2,5-dimethylhexan-3-ylcyclopropane;1-(2-methylpropyl)-1-propan-2-ylcyclobutane

1,1-difluoro-3-(2-methylpropyl)-3-propan-2-ylcyclobutane;2,5-dimethylhexan-3-ylcyclopropane;1-(2-methylpropyl)-1-propan-2-ylcyclobutane (PubChem CID 157405273) has the molecular formula C33H64F2 and a molecular weight of 498.87 g/mol. Its IUPAC name is 1,1-difluoro-3-(2-methylpropyl)-3-propan-2-ylcyclobutane;2,5-dimethylhexan-3-ylcyclopropane;1-(2-methylpropyl)-1-propan-2-ylcyclobutane.

Molecular Properties

• Compound Name: 1,1-difluoro-3-(2-methylpropyl)-3-propan-2-ylcyclobutane;2,5-dimethylhexan-3-ylcyclopropane;1-(2-methylpropyl)-1-propan-2-ylcyclobutane
• PubChem CID: 157405273
• Molecular Formula: C33H64F2
• Molecular Weight: 498.87 g/mol
• Exact Mass: 498.50
• IUPAC Name: 1,1-difluoro-3-(2-methylpropyl)-3-propan-2-ylcyclobutane;2,5-dimethylhexan-3-ylcyclopropane;1-(2-methylpropyl)-1-propan-2-ylcyclobutane
• SMILES: CC(C)CC(C(C)C)C1CC1.CC(C)CC1(C(C)C)CC(F)(F)C1.CC(C)CC1(C(C)C)CCC1
• InChI: InChI=1S/C11H20F2.2C11H22/c1-8(2)5-10(9(3)4)6-11(12,13)7-10;1-8(2)7-11(9(3)4)10-5-6-10;1-9(2)8-11(10(3)4)6-5-7-11/h8-9H,5-7H2,1-4H3;8-11H,5-7H2,1-4H3;9-10H,5-8H2,1-4H3
• InChIKey: BNQLOYXRYSIRLK-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.87
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-(2-methylpropyl)-3-propan-2-ylcyclobutane;2,5-dimethylhexan-3-ylcyclopropane;1-(2-methylpropyl)-1-propan-2-ylcyclobutane?

The IUPAC name of 1,1-difluoro-3-(2-methylpropyl)-3-propan-2-ylcyclobutane;2,5-dimethylhexan-3-ylcyclopropane;1-(2-methylpropyl)-1-propan-2-ylcyclobutane (CID 157405273) is 1,1-difluoro-3-(2-methylpropyl)-3-propan-2-ylcyclobutane;2,5-dimethylhexan-3-ylcyclopropane;1-(2-methylpropyl)-1-propan-2-ylcyclobutane.

What is the SMILES notation for 1,1-difluoro-3-(2-methylpropyl)-3-propan-2-ylcyclobutane;2,5-dimethylhexan-3-ylcyclopropane;1-(2-methylpropyl)-1-propan-2-ylcyclobutane?

The canonical SMILES for 1,1-difluoro-3-(2-methylpropyl)-3-propan-2-ylcyclobutane;2,5-dimethylhexan-3-ylcyclopropane;1-(2-methylpropyl)-1-propan-2-ylcyclobutane is CC(C)CC(C(C)C)C1CC1.CC(C)CC1(C(C)C)CC(F)(F)C1.CC(C)CC1(C(C)C)CCC1.

What is the InChIKey of 1,1-difluoro-3-(2-methylpropyl)-3-propan-2-ylcyclobutane;2,5-dimethylhexan-3-ylcyclopropane;1-(2-methylpropyl)-1-propan-2-ylcyclobutane?

The InChIKey is BNQLOYXRYSIRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2.2C11H22/c1-8(2)5-10(9(3)4)6-11(12,13)7-10;1-8(2)7-11(9(3)4)10-5-6-10;1-9(2)8-11(10(3)4)6-5-7-11/h8-9H,5-7H2,1-4H3;8-11H,5-7H2,1-4H3;9-10H,5-8H2,1-4H3.

What are the key properties of 1,1-difluoro-3-(2-methylpropyl)-3-propan-2-ylcyclobutane;2,5-dimethylhexan-3-ylcyclopropane;1-(2-methylpropyl)-1-propan-2-ylcyclobutane?

1,1-difluoro-3-(2-methylpropyl)-3-propan-2-ylcyclobutane;2,5-dimethylhexan-3-ylcyclopropane;1-(2-methylpropyl)-1-propan-2-ylcyclobutane has a molecular weight of 498.87 g/mol, XLogP of 11.68, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-3-(2-methylpropyl)-3-propan-2-ylcyclobutane;2,5-dimethylhexan-3-ylcyclopropane;1-(2-methylpropyl)-1-propan-2-ylcyclobutane is sourced from PubChem (CID 157405273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).