5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one

C26H22F6O — CID 59004784

About 5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one

5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one (PubChem CID 59004784) has the molecular formula C26H22F6O and a molecular weight of 464.45 g/mol. Its IUPAC name is 5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one.

Molecular Properties

• Compound Name: 5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one
• PubChem CID: 59004784
• Molecular Formula: C26H22F6O
• Molecular Weight: 464.45 g/mol
• Exact Mass: 464.16
• IUPAC Name: 5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one
• SMILES: CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(F)c(F)c(F)c2)c1
• InChI: InChI=1S/C26H22F6O/c1-14(2)8-22(15(3)33)20-10-17(16-4-6-21(7-5-16)26(30,31)32)9-18(11-20)19-12-23(27)25(29)24(28)13-19/h4-7,9-14,22H,8H2,1-3H3
• InChIKey: OUMZZBKBQPMPSQ-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.45
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one?

The IUPAC name of 5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one (CID 59004784) is 5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one.

What is the SMILES notation for 5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one?

The canonical SMILES for 5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one is CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(F)c(F)c(F)c2)c1.

What is the InChIKey of 5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one?

The InChIKey is OUMZZBKBQPMPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6O/c1-14(2)8-22(15(3)33)20-10-17(16-4-6-21(7-5-16)26(30,31)32)9-18(11-20)19-12-23(27)25(29)24(28)13-19/h4-7,9-14,22H,8H2,1-3H3.

What are the key properties of 5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one?

5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one has a molecular weight of 464.45 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one is sourced from PubChem (CID 59004784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).