1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one

C29H45F4NO2 — CID 153346131

About 1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one

1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one (PubChem CID 153346131) has the molecular formula C29H45F4NO2 and a molecular weight of 515.68 g/mol. Its IUPAC name is 1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one.

Molecular Properties

• Compound Name: 1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one
• PubChem CID: 153346131
• Molecular Formula: C29H45F4NO2
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.34
• IUPAC Name: 1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one
• SMILES: CC1(C)CCC1.CCC(=O)CC1CC(F)(F)C1(F)F.CCC/C(C)=N/c1ccc(C(C)(C)O)cc1C
• InChI: InChI=1S/C15H23NO.C8H10F4O.C6H12/c1-6-7-12(3)16-14-9-8-13(10-11(14)2)15(4,5)17;1-2-6(13)3-5-4-7(9,10)8(5,11)12;1-6(2)4-3-5-6/h8-10,17H,6-7H2,1-5H3;5H,2-4H2,1H3;3-5H2,1-2H3/b16-12+
• InChIKey: TZRRAWYHJLQXPN-LPMXOWGUSA-N
• XLogP: 8.96
• TPSA: 49.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one?

The IUPAC name of 1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one (CID 153346131) is 1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one.

What is the SMILES notation for 1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one?

The canonical SMILES for 1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one is CC1(C)CCC1.CCC(=O)CC1CC(F)(F)C1(F)F.CCC/C(C)=N/c1ccc(C(C)(C)O)cc1C.

What is the InChIKey of 1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one?

The InChIKey is TZRRAWYHJLQXPN-LPMXOWGUSA-N. The full InChI is InChI=1S/C15H23NO.C8H10F4O.C6H12/c1-6-7-12(3)16-14-9-8-13(10-11(14)2)15(4,5)17;1-2-6(13)3-5-4-7(9,10)8(5,11)12;1-6(2)4-3-5-6/h8-10,17H,6-7H2,1-5H3;5H,2-4H2,1H3;3-5H2,1-2H3/b16-12+;;.

What are the key properties of 1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one?

1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one has a molecular weight of 515.68 g/mol, XLogP of 8.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one is sourced from PubChem (CID 153346131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).