Tetrakis((4-cyano-3,5-difluorophenyl) hypofluorite);1,3-difluoro-2-(fluoromethyl)-5-methylbenzene;2-fluoro-1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylcyclohexane

C₆₀H₄₇F₁₉N₄O₄ — CID 162077788

About Tetrakis((4-cyano-3,5-difluorophenyl) hypofluorite);1,3-difluoro-2-(fluoromethyl)-5-methylbenzene;2-fluoro-1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylcyclohexane

Tetrakis((4-cyano-3,5-difluorophenyl) hypofluorite);1,3-difluoro-2-(fluoromethyl)-5-methylbenzene;2-fluoro-1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylcyclohexane (PubChem CID 162077788) has the molecular formula C₆₀H₄₇F₁₉N₄O₄ and a molecular weight of 1249.02 g/mol. Its IUPAC name is tetrakis((4-cyano-3,5-difluorophenyl) hypofluorite);1,3-difluoro-2-(fluoromethyl)-5-methylbenzene;2-fluoro-1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylcyclohexane.

Molecular Properties

• Compound Name: Tetrakis((4-cyano-3,5-difluorophenyl) hypofluorite);1,3-difluoro-2-(fluoromethyl)-5-methylbenzene;2-fluoro-1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylcyclohexane
• PubChem CID: 162077788
• Molecular Formula: C₆₀H₄₇F₁₉N₄O₄
• Molecular Weight: 1249.02 g/mol
• Exact Mass: 1248.33
• IUPAC Name: tetrakis((4-cyano-3,5-difluorophenyl) hypofluorite);1,3-difluoro-2-(fluoromethyl)-5-methylbenzene;2-fluoro-1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylcyclohexane
• SMILES: CC1CCC(CF)CC1.Cc1cc(F)c(CF)c(F)c1.Cc1ccc(CF)c(F)c1.Cc1ccc(CF)cc1.N#Cc1c(F)cc(OF)cc1F.N#Cc1c(F)cc(OF)cc1F.N#Cc1c(F)cc(OF)cc1F.N#Cc1c(F)cc(OF)cc1F
• InChI: InChI=1S/C8H7F3.C8H8F2.C8H15F.C8H9F.4C7H2F3NO/c1-5-2-7(10)6(4-9)8(11)3-5;1-6-2-3-7(5-9)8(10)4-6;2*1-7-2-4-8(6-9)5-3-7;4*8-6-1-4(12-10)2-7(9)5(6)3-11/h2-3H,4H2,1H3;2-4H,5H2,1H3;7-8H,2-6H2,1H3;2-5H,6H2,1H3;4*1-2H
• InChIKey: ZBXYQKPGVWUNGD-UHFFFAOYSA-N
• XLogP: 18.99
• TPSA: 132.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1249.02
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Tetrakis((4-cyano-3,5-difluorophenyl) hypofluorite);1,3-difluoro-2-(fluoromethyl)-5-methylbenzene;2-fluoro-1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylcyclohexane?

The IUPAC name of Tetrakis((4-cyano-3,5-difluorophenyl) hypofluorite);1,3-difluoro-2-(fluoromethyl)-5-methylbenzene;2-fluoro-1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylcyclohexane (CID 162077788) is tetrakis((4-cyano-3,5-difluorophenyl) hypofluorite);1,3-difluoro-2-(fluoromethyl)-5-methylbenzene;2-fluoro-1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylcyclohexane.

What is the SMILES notation for Tetrakis((4-cyano-3,5-difluorophenyl) hypofluorite);1,3-difluoro-2-(fluoromethyl)-5-methylbenzene;2-fluoro-1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylcyclohexane?

The canonical SMILES for Tetrakis((4-cyano-3,5-difluorophenyl) hypofluorite);1,3-difluoro-2-(fluoromethyl)-5-methylbenzene;2-fluoro-1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylcyclohexane is CC1CCC(CF)CC1.Cc1cc(F)c(CF)c(F)c1.Cc1ccc(CF)c(F)c1.Cc1ccc(CF)cc1.N#Cc1c(F)cc(OF)cc1F.N#Cc1c(F)cc(OF)cc1F.N#Cc1c(F)cc(OF)cc1F.N#Cc1c(F)cc(OF)cc1F.

What is the InChIKey of Tetrakis((4-cyano-3,5-difluorophenyl) hypofluorite);1,3-difluoro-2-(fluoromethyl)-5-methylbenzene;2-fluoro-1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylcyclohexane?

The InChIKey is ZBXYQKPGVWUNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3.C8H8F2.C8H15F.C8H9F.4C7H2F3NO/c1-5-2-7(10)6(4-9)8(11)3-5;1-6-2-3-7(5-9)8(10)4-6;2*1-7-2-4-8(6-9)5-3-7;4*8-6-1-4(12-10)2-7(9)5(6)3-11/h2-3H,4H2,1H3;2-4H,5H2,1H3;7-8H,2-6H2,1H3;2-5H,6H2,1H3;4*1-2H.

What are the key properties of Tetrakis((4-cyano-3,5-difluorophenyl) hypofluorite);1,3-difluoro-2-(fluoromethyl)-5-methylbenzene;2-fluoro-1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylcyclohexane?

Tetrakis((4-cyano-3,5-difluorophenyl) hypofluorite);1,3-difluoro-2-(fluoromethyl)-5-methylbenzene;2-fluoro-1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylcyclohexane has a molecular weight of 1249.02 g/mol, XLogP of 18.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tetrakis((4-cyano-3,5-difluorophenyl) hypofluorite);1,3-difluoro-2-(fluoromethyl)-5-methylbenzene;2-fluoro-1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylcyclohexane is sourced from PubChem (CID 162077788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162077788 — identifiers, structure, computed properties (public domain)

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