2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile

C8H14FN3 — CID 90459630

IUPAC2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile
SMILESCCCC(F)/N=N/C(C)(C)C#N
InChIInChI=1S/C8H14FN3/c1-4-5-7(9)11-12-8(2,3)6-10/h7H,4-5H2,1-3H3/b12-11+
InChIKeyJWLGPKUFQZVIFC-VAWYXSNFSA-N
MW171.22 g/mol
LogP2.84
Rot. Bonds4

About 2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile

2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile (PubChem CID 90459630) has the molecular formula C8H14FN3 and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile
PubChem CID90459630
Molecular FormulaC8H14FN3
Molecular Weight171.22 g/mol
Exact Mass171.12
IUPAC Name2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile
SMILESCCCC(F)/N=N/C(C)(C)C#N
InChIInChI=1S/C8H14FN3/c1-4-5-7(9)11-12-8(2,3)6-10/h7H,4-5H2,1-3H3/b12-11+
InChIKeyJWLGPKUFQZVIFC-VAWYXSNFSA-N
XLogP2.84
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile (CID 90459630) is 2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile is CCCC(F)/N=N/C(C)(C)C#N.
What is the InChIKey of 2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile?
The InChIKey is JWLGPKUFQZVIFC-VAWYXSNFSA-N. The full InChI is InChI=1S/C8H14FN3/c1-4-5-7(9)11-12-8(2,3)6-10/h7H,4-5H2,1-3H3/b12-11+.
What are the key properties of 2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile?
2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile has a molecular weight of 171.22 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile is sourced from PubChem (CID 90459630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).