[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene

C16H9F9N2 — CID 175052241

IUPAC[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C16H9F9N2/c17-13(18,14(19,20)15(21,22)16(23,24)25)10-6-8-12(9-7-10)27-26-11-4-2-1-3-5-11/h1-9H/b27-26+
InChIKeyKDVPEGACWKOCKU-CYYJNZCTSA-N
MW400.24 g/mol
LogP7.03
Rot. Bonds5

About [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene

[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene (PubChem CID 175052241) has the molecular formula C16H9F9N2 and a molecular weight of 400.24 g/mol. Its IUPAC name is [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene.

Molecular Properties

Compound Name[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene
PubChem CID175052241
Molecular FormulaC16H9F9N2
Molecular Weight400.24 g/mol
Exact Mass400.06
IUPAC Name[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C16H9F9N2/c17-13(18,14(19,20)15(21,22)16(23,24)25)10-6-8-12(9-7-10)27-26-11-4-2-1-3-5-11/h1-9H/b27-26+
InChIKeyKDVPEGACWKOCKU-CYYJNZCTSA-N
XLogP7.03
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.24
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene?
The IUPAC name of [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene (CID 175052241) is [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene.
What is the SMILES notation for [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene?
The canonical SMILES for [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene?
The InChIKey is KDVPEGACWKOCKU-CYYJNZCTSA-N. The full InChI is InChI=1S/C16H9F9N2/c17-13(18,14(19,20)15(21,22)16(23,24)25)10-6-8-12(9-7-10)27-26-11-4-2-1-3-5-11/h1-9H/b27-26+.
What are the key properties of [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene?
[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene has a molecular weight of 400.24 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene is sourced from PubChem (CID 175052241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).