4-(5-fluoro-2-formylphenyl)but-3-enenitrile

C11H8FNO — CID 170799544

IUPAC4-(5-fluoro-2-formylphenyl)but-3-enenitrile
SMILESN#CCC=Cc1cc(F)ccc1C=O
InChIInChI=1S/C11H8FNO/c12-11-5-4-10(8-14)9(7-11)3-1-2-6-13/h1,3-5,7-8H,2H2
InChIKeyGFSRNBFSIJOVFI-UHFFFAOYSA-N
MW189.19 g/mol
LogP2.57
Rot. Bonds3

About 4-(5-fluoro-2-formylphenyl)but-3-enenitrile

4-(5-fluoro-2-formylphenyl)but-3-enenitrile (PubChem CID 170799544) has the molecular formula C11H8FNO and a molecular weight of 189.19 g/mol. Its IUPAC name is 4-(5-fluoro-2-formylphenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(5-fluoro-2-formylphenyl)but-3-enenitrile
PubChem CID170799544
Molecular FormulaC11H8FNO
Molecular Weight189.19 g/mol
Exact Mass189.06
IUPAC Name4-(5-fluoro-2-formylphenyl)but-3-enenitrile
SMILESN#CCC=Cc1cc(F)ccc1C=O
InChIInChI=1S/C11H8FNO/c12-11-5-4-10(8-14)9(7-11)3-1-2-6-13/h1,3-5,7-8H,2H2
InChIKeyGFSRNBFSIJOVFI-UHFFFAOYSA-N
XLogP2.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-formylphenyl)but-3-enenitrile?
The IUPAC name of 4-(5-fluoro-2-formylphenyl)but-3-enenitrile (CID 170799544) is 4-(5-fluoro-2-formylphenyl)but-3-enenitrile.
What is the SMILES notation for 4-(5-fluoro-2-formylphenyl)but-3-enenitrile?
The canonical SMILES for 4-(5-fluoro-2-formylphenyl)but-3-enenitrile is N#CCC=Cc1cc(F)ccc1C=O.
What is the InChIKey of 4-(5-fluoro-2-formylphenyl)but-3-enenitrile?
The InChIKey is GFSRNBFSIJOVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO/c12-11-5-4-10(8-14)9(7-11)3-1-2-6-13/h1,3-5,7-8H,2H2.
What are the key properties of 4-(5-fluoro-2-formylphenyl)but-3-enenitrile?
4-(5-fluoro-2-formylphenyl)but-3-enenitrile has a molecular weight of 189.19 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-formylphenyl)but-3-enenitrile is sourced from PubChem (CID 170799544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).