4-[1,1,1-trifluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]phenyl]-2-methyl-4-(trifluoromethyl)hexan-2-yl]benzonitrile

C26H23F12NO2 — CID 20618036

About 4-[1,1,1-trifluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]phenyl]-2-methyl-4-(trifluoromethyl)hexan-2-yl]benzonitrile

4-[1,1,1-trifluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]phenyl]-2-methyl-4-(trifluoromethyl)hexan-2-yl]benzonitrile (PubChem CID 20618036) has the molecular formula C26H23F12NO2 and a molecular weight of 609.45 g/mol. Its IUPAC name is 4-[1,1,1-trifluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]phenyl]-2-methyl-4-(trifluoromethyl)hexan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1,1,1-trifluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]phenyl]-2-methyl-4-(trifluoromethyl)hexan-2-yl]benzonitrile
• PubChem CID: 20618036
• Molecular Formula: C26H23F12NO2
• Molecular Weight: 609.45 g/mol
• Exact Mass: 609.15
• IUPAC Name: 4-[1,1,1-trifluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]phenyl]-2-methyl-4-(trifluoromethyl)hexan-2-yl]benzonitrile
• SMILES: CCC(CC(C)(c1ccc(C#N)cc1)C(F)(F)F)(c1ccc(C(OCOC)(C(F)(F)F)C(F)(F)F)cc1)C(F)(F)F
• InChI: InChI=1S/C26H23F12NO2/c1-4-21(24(30,31)32,14-20(2,23(27,28)29)17-7-5-16(13-39)6-8-17)18-9-11-19(12-10-18)22(25(33,34)35,26(36,37)38)41-15-40-3/h5-12H,4,14-15H2,1-3H3
• InChIKey: PJPJEYJQBPCXHZ-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.45
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
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 4-[1,1,1-trifluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]phenyl]-2-methyl-4-(trifluoromethyl)hexan-2-yl]benzonitrile?

The IUPAC name of 4-[1,1,1-trifluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]phenyl]-2-methyl-4-(trifluoromethyl)hexan-2-yl]benzonitrile (CID 20618036) is 4-[1,1,1-trifluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]phenyl]-2-methyl-4-(trifluoromethyl)hexan-2-yl]benzonitrile.

What is the SMILES notation for 4-[1,1,1-trifluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]phenyl]-2-methyl-4-(trifluoromethyl)hexan-2-yl]benzonitrile?

The canonical SMILES for 4-[1,1,1-trifluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]phenyl]-2-methyl-4-(trifluoromethyl)hexan-2-yl]benzonitrile is CCC(CC(C)(c1ccc(C#N)cc1)C(F)(F)F)(c1ccc(C(OCOC)(C(F)(F)F)C(F)(F)F)cc1)C(F)(F)F.

What is the InChIKey of 4-[1,1,1-trifluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]phenyl]-2-methyl-4-(trifluoromethyl)hexan-2-yl]benzonitrile?

The InChIKey is PJPJEYJQBPCXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F12NO2/c1-4-21(24(30,31)32,14-20(2,23(27,28)29)17-7-5-16(13-39)6-8-17)18-9-11-19(12-10-18)22(25(33,34)35,26(36,37)38)41-15-40-3/h5-12H,4,14-15H2,1-3H3.

What are the key properties of 4-[1,1,1-trifluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]phenyl]-2-methyl-4-(trifluoromethyl)hexan-2-yl]benzonitrile?

4-[1,1,1-trifluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]phenyl]-2-methyl-4-(trifluoromethyl)hexan-2-yl]benzonitrile has a molecular weight of 609.45 g/mol, XLogP of 8.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,1,1-trifluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]phenyl]-2-methyl-4-(trifluoromethyl)hexan-2-yl]benzonitrile is sourced from PubChem (CID 20618036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).