4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile

C13H5F9IN — CID 170560421

IUPAC4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H5F9IN/c14-10(15,11(16,17)12(18,19)13(20,21)22)5-9(23)8-3-1-7(6-24)2-4-8/h1-5H/b9-5+
InChIKeyDQHCOSFRNNEMDH-WEVVVXLNSA-N
MW473.08 g/mol
LogP5.80
Rot. Bonds4

About 4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile

4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile (PubChem CID 170560421) has the molecular formula C13H5F9IN and a molecular weight of 473.08 g/mol. Its IUPAC name is 4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile
PubChem CID170560421
Molecular FormulaC13H5F9IN
Molecular Weight473.08 g/mol
Exact Mass472.93
IUPAC Name4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H5F9IN/c14-10(15,11(16,17)12(18,19)13(20,21)22)5-9(23)8-3-1-7(6-24)2-4-8/h1-5H/b9-5+
InChIKeyDQHCOSFRNNEMDH-WEVVVXLNSA-N
XLogP5.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.08
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile (CID 170560421) is 4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile is N#Cc1ccc(/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile?
The InChIKey is DQHCOSFRNNEMDH-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H5F9IN/c14-10(15,11(16,17)12(18,19)13(20,21)22)5-9(23)8-3-1-7(6-24)2-4-8/h1-5H/b9-5+.
What are the key properties of 4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile?
4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile has a molecular weight of 473.08 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl]benzonitrile is sourced from PubChem (CID 170560421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).