3-butylimino-2-(4-fluorobenzoyl)butanenitrile

C15H17FN2O — CID 54469918

IUPAC3-butylimino-2-(4-fluorobenzoyl)butanenitrile
SMILESCCCC/N=C(\C)C(C#N)C(=O)c1ccc(F)cc1
InChIInChI=1S/C15H17FN2O/c1-3-4-9-18-11(2)14(10-17)15(19)12-5-7-13(16)8-6-12/h5-8,14H,3-4,9H2,1-2H3/b18-11+
InChIKeyXHOYBCJYCFBCAJ-WOJGMQOQSA-N
MW260.31 g/mol
LogP3.41
Rot. Bonds6

About 3-butylimino-2-(4-fluorobenzoyl)butanenitrile

3-butylimino-2-(4-fluorobenzoyl)butanenitrile (PubChem CID 54469918) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-butylimino-2-(4-fluorobenzoyl)butanenitrile.

Molecular Properties

Compound Name3-butylimino-2-(4-fluorobenzoyl)butanenitrile
PubChem CID54469918
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name3-butylimino-2-(4-fluorobenzoyl)butanenitrile
SMILESCCCC/N=C(\C)C(C#N)C(=O)c1ccc(F)cc1
InChIInChI=1S/C15H17FN2O/c1-3-4-9-18-11(2)14(10-17)15(19)12-5-7-13(16)8-6-12/h5-8,14H,3-4,9H2,1-2H3/b18-11+
InChIKeyXHOYBCJYCFBCAJ-WOJGMQOQSA-N
XLogP3.41
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butylimino-2-(4-fluorobenzoyl)butanenitrile?
The IUPAC name of 3-butylimino-2-(4-fluorobenzoyl)butanenitrile (CID 54469918) is 3-butylimino-2-(4-fluorobenzoyl)butanenitrile.
What is the SMILES notation for 3-butylimino-2-(4-fluorobenzoyl)butanenitrile?
The canonical SMILES for 3-butylimino-2-(4-fluorobenzoyl)butanenitrile is CCCC/N=C(\C)C(C#N)C(=O)c1ccc(F)cc1.
What is the InChIKey of 3-butylimino-2-(4-fluorobenzoyl)butanenitrile?
The InChIKey is XHOYBCJYCFBCAJ-WOJGMQOQSA-N. The full InChI is InChI=1S/C15H17FN2O/c1-3-4-9-18-11(2)14(10-17)15(19)12-5-7-13(16)8-6-12/h5-8,14H,3-4,9H2,1-2H3/b18-11+.
What are the key properties of 3-butylimino-2-(4-fluorobenzoyl)butanenitrile?
3-butylimino-2-(4-fluorobenzoyl)butanenitrile has a molecular weight of 260.31 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylimino-2-(4-fluorobenzoyl)butanenitrile is sourced from PubChem (CID 54469918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).