1,3-difluoro-2-methylcyclobutane;bis(1,1-dimethylcyclobutane);bis(1,3-dimethylcyclobutane);(2S)-1,2-dimethyl-3-(trifluoromethyl)cyclobutane;1,1,3,3,5-pentamethylcyclohexane;bis(1,1,3-trimethylcyclobutane)

C61H117F5 — CID 158746311

About 1,3-difluoro-2-methylcyclobutane;bis(1,1-dimethylcyclobutane);bis(1,3-dimethylcyclobutane);(2S)-1,2-dimethyl-3-(trifluoromethyl)cyclobutane;1,1,3,3,5-pentamethylcyclohexane;bis(1,1,3-trimethylcyclobutane)

1,3-difluoro-2-methylcyclobutane;bis(1,1-dimethylcyclobutane);bis(1,3-dimethylcyclobutane);(2S)-1,2-dimethyl-3-(trifluoromethyl)cyclobutane;1,1,3,3,5-pentamethylcyclohexane;bis(1,1,3-trimethylcyclobutane) (PubChem CID 158746311) has the molecular formula C61H117F5 and a molecular weight of 945.60 g/mol. Its IUPAC name is 1,3-difluoro-2-methylcyclobutane;bis(1,1-dimethylcyclobutane);bis(1,3-dimethylcyclobutane);(2S)-1,2-dimethyl-3-(trifluoromethyl)cyclobutane;1,1,3,3,5-pentamethylcyclohexane;bis(1,1,3-trimethylcyclobutane).

Molecular Properties

• Compound Name: 1,3-difluoro-2-methylcyclobutane;bis(1,1-dimethylcyclobutane);bis(1,3-dimethylcyclobutane);(2S)-1,2-dimethyl-3-(trifluoromethyl)cyclobutane;1,1,3,3,5-pentamethylcyclohexane;bis(1,1,3-trimethylcyclobutane)
• PubChem CID: 158746311
• Molecular Formula: C61H117F5
• Molecular Weight: 945.60 g/mol
• Exact Mass: 944.91
• IUPAC Name: 1,3-difluoro-2-methylcyclobutane;bis(1,1-dimethylcyclobutane);bis(1,3-dimethylcyclobutane);(2S)-1,2-dimethyl-3-(trifluoromethyl)cyclobutane;1,1,3,3,5-pentamethylcyclohexane;bis(1,1,3-trimethylcyclobutane)
• SMILES: CC1(C)CCC1.CC1(C)CCC1.CC1C(F)CC1F.CC1CC(C(F)(F)F)[C@H]1C.CC1CC(C)(C)C1.CC1CC(C)(C)C1.CC1CC(C)(C)CC(C)(C)C1.CC1CC(C)C1.CC1CC(C)C1
• InChI: InChI=1S/C11H22.C7H11F3.2C7H14.4C6H12.C5H8F2/c1-9-6-10(2,3)8-11(4,5)7-9;1-4-3-6(5(4)2)7(8,9)10;2*1-6-4-7(2,3)5-6;2*1-5-3-6(2)4-5;2*1-6(2)4-3-5-6;1-3-4(6)2-5(3)7/h9H,6-8H2,1-5H3;4-6H,3H2,1-2H3;2*6H,4-5H2,1-3H3;2*5-6H,3-4H2,1-2H3;2*3-5H2,1-2H3;3-5H,2H2,1H3/t;4?,5-,6?;;;;;;;/m.0......./s1
• InChIKey: IMXVVCUAMLCMEM-FAEVOOIESA-N
• XLogP: 21.78
• TPSA: 0.00 Ų
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.60
LogP ≤ 5	21.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-methylcyclobutane;bis(1,1-dimethylcyclobutane);bis(1,3-dimethylcyclobutane);(2S)-1,2-dimethyl-3-(trifluoromethyl)cyclobutane;1,1,3,3,5-pentamethylcyclohexane;bis(1,1,3-trimethylcyclobutane)?

The IUPAC name of 1,3-difluoro-2-methylcyclobutane;bis(1,1-dimethylcyclobutane);bis(1,3-dimethylcyclobutane);(2S)-1,2-dimethyl-3-(trifluoromethyl)cyclobutane;1,1,3,3,5-pentamethylcyclohexane;bis(1,1,3-trimethylcyclobutane) (CID 158746311) is 1,3-difluoro-2-methylcyclobutane;bis(1,1-dimethylcyclobutane);bis(1,3-dimethylcyclobutane);(2S)-1,2-dimethyl-3-(trifluoromethyl)cyclobutane;1,1,3,3,5-pentamethylcyclohexane;bis(1,1,3-trimethylcyclobutane).

What is the SMILES notation for 1,3-difluoro-2-methylcyclobutane;bis(1,1-dimethylcyclobutane);bis(1,3-dimethylcyclobutane);(2S)-1,2-dimethyl-3-(trifluoromethyl)cyclobutane;1,1,3,3,5-pentamethylcyclohexane;bis(1,1,3-trimethylcyclobutane)?

The canonical SMILES for 1,3-difluoro-2-methylcyclobutane;bis(1,1-dimethylcyclobutane);bis(1,3-dimethylcyclobutane);(2S)-1,2-dimethyl-3-(trifluoromethyl)cyclobutane;1,1,3,3,5-pentamethylcyclohexane;bis(1,1,3-trimethylcyclobutane) is CC1(C)CCC1.CC1(C)CCC1.CC1C(F)CC1F.CC1CC(C(F)(F)F)[C@H]1C.CC1CC(C)(C)C1.CC1CC(C)(C)C1.CC1CC(C)(C)CC(C)(C)C1.CC1CC(C)C1.CC1CC(C)C1.

What is the InChIKey of 1,3-difluoro-2-methylcyclobutane;bis(1,1-dimethylcyclobutane);bis(1,3-dimethylcyclobutane);(2S)-1,2-dimethyl-3-(trifluoromethyl)cyclobutane;1,1,3,3,5-pentamethylcyclohexane;bis(1,1,3-trimethylcyclobutane)?

The InChIKey is IMXVVCUAMLCMEM-FAEVOOIESA-N. The full InChI is InChI=1S/C11H22.C7H11F3.2C7H14.4C6H12.C5H8F2/c1-9-6-10(2,3)8-11(4,5)7-9;1-4-3-6(5(4)2)7(8,9)10;2*1-6-4-7(2,3)5-6;2*1-5-3-6(2)4-5;2*1-6(2)4-3-5-6;1-3-4(6)2-5(3)7/h9H,6-8H2,1-5H3;4-6H,3H2,1-2H3;2*6H,4-5H2,1-3H3;2*5-6H,3-4H2,1-2H3;2*3-5H2,1-2H3;3-5H,2H2,1H3/t;4?,5-,6?;;;;;;;/m.0......./s1.

What are the key properties of 1,3-difluoro-2-methylcyclobutane;bis(1,1-dimethylcyclobutane);bis(1,3-dimethylcyclobutane);(2S)-1,2-dimethyl-3-(trifluoromethyl)cyclobutane;1,1,3,3,5-pentamethylcyclohexane;bis(1,1,3-trimethylcyclobutane)?

1,3-difluoro-2-methylcyclobutane;bis(1,1-dimethylcyclobutane);bis(1,3-dimethylcyclobutane);(2S)-1,2-dimethyl-3-(trifluoromethyl)cyclobutane;1,1,3,3,5-pentamethylcyclohexane;bis(1,1,3-trimethylcyclobutane) has a molecular weight of 945.60 g/mol, XLogP of 21.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-2-methylcyclobutane;bis(1,1-dimethylcyclobutane);bis(1,3-dimethylcyclobutane);(2S)-1,2-dimethyl-3-(trifluoromethyl)cyclobutane;1,1,3,3,5-pentamethylcyclohexane;bis(1,1,3-trimethylcyclobutane) is sourced from PubChem (CID 158746311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).