4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile

C11H6F7NO — CID 86122234

IUPAC4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile
SMILESN#Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H6F7NO/c12-9(13,10(14,15)11(16,17)18)6-20-8-3-1-7(5-19)2-4-8/h1-4H,6H2
InChIKeyJBRMEHMMXZSKCN-UHFFFAOYSA-N
MW301.16 g/mol
LogP3.77
Rot. Bonds4

About 4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile

4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile (PubChem CID 86122234) has the molecular formula C11H6F7NO and a molecular weight of 301.16 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile
PubChem CID86122234
Molecular FormulaC11H6F7NO
Molecular Weight301.16 g/mol
Exact Mass301.03
IUPAC Name4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile
SMILESN#Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H6F7NO/c12-9(13,10(14,15)11(16,17)18)6-20-8-3-1-7(5-19)2-4-8/h1-4H,6H2
InChIKeyJBRMEHMMXZSKCN-UHFFFAOYSA-N
XLogP3.77
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile?
The IUPAC name of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile (CID 86122234) is 4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile.
What is the SMILES notation for 4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile?
The canonical SMILES for 4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile is N#Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile?
The InChIKey is JBRMEHMMXZSKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F7NO/c12-9(13,10(14,15)11(16,17)18)6-20-8-3-1-7(5-19)2-4-8/h1-4H,6H2.
What are the key properties of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile?
4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile has a molecular weight of 301.16 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile is sourced from PubChem (CID 86122234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).