3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile

C13H10F7NO — CID 156764150

IUPAC3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile
SMILESCOC(CC(F)(F)C(F)(F)C(F)(F)F)c1cccc(C#N)c1
InChIInChI=1S/C13H10F7NO/c1-22-10(9-4-2-3-8(5-9)7-21)6-11(14,15)12(16,17)13(18,19)20/h2-5,10H,6H2,1H3
InChIKeyVGKSOWAIDFRFND-UHFFFAOYSA-N
MW329.22 g/mol
LogP4.47
Rot. Bonds5

About 3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile

3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile (PubChem CID 156764150) has the molecular formula C13H10F7NO and a molecular weight of 329.22 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile.

Molecular Properties

Compound Name3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile
PubChem CID156764150
Molecular FormulaC13H10F7NO
Molecular Weight329.22 g/mol
Exact Mass329.07
IUPAC Name3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile
SMILESCOC(CC(F)(F)C(F)(F)C(F)(F)F)c1cccc(C#N)c1
InChIInChI=1S/C13H10F7NO/c1-22-10(9-4-2-3-8(5-9)7-21)6-11(14,15)12(16,17)13(18,19)20/h2-5,10H,6H2,1H3
InChIKeyVGKSOWAIDFRFND-UHFFFAOYSA-N
XLogP4.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156765829
1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764119
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-(2-methylpropyl)benzene
CID 156763645
1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764273
1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene
CID 156763915
1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
CID 156765103
3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile
CID 156765987
1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156764462
1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156764602
1-butoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
CID 156765514
[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)phenyl] acetate
CID 156765080
1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene
CID 156763112

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile?
The IUPAC name of 3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile (CID 156764150) is 3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile.
What is the SMILES notation for 3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile?
The canonical SMILES for 3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile is COC(CC(F)(F)C(F)(F)C(F)(F)F)c1cccc(C#N)c1.
What is the InChIKey of 3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile?
The InChIKey is VGKSOWAIDFRFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F7NO/c1-22-10(9-4-2-3-8(5-9)7-21)6-11(14,15)12(16,17)13(18,19)20/h2-5,10H,6H2,1H3.
What are the key properties of 3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile?
3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile has a molecular weight of 329.22 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile is sourced from PubChem (CID 156764150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).