2-(4-fluorophenyl)-4-methoxybutanenitrile

C11H12FNO — CID 56840704

IUPAC2-(4-fluorophenyl)-4-methoxybutanenitrile
SMILESCOCCC(C#N)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO/c1-14-7-6-10(8-13)9-2-4-11(12)5-3-9/h2-5,10H,6-7H2,1H3
InChIKeyDYWKXIDEFYXOQM-UHFFFAOYSA-N
MW193.22 g/mol
LogP2.47
Rot. Bonds4

About 2-(4-fluorophenyl)-4-methoxybutanenitrile

2-(4-fluorophenyl)-4-methoxybutanenitrile (PubChem CID 56840704) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methoxybutanenitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methoxybutanenitrile
PubChem CID56840704
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name2-(4-fluorophenyl)-4-methoxybutanenitrile
SMILESCOCCC(C#N)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO/c1-14-7-6-10(8-13)9-2-4-11(12)5-3-9/h2-5,10H,6-7H2,1H3
InChIKeyDYWKXIDEFYXOQM-UHFFFAOYSA-N
XLogP2.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-fluorophenyl)-4-methoxybutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methoxybutanenitrile?
The IUPAC name of 2-(4-fluorophenyl)-4-methoxybutanenitrile (CID 56840704) is 2-(4-fluorophenyl)-4-methoxybutanenitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methoxybutanenitrile?
The canonical SMILES for 2-(4-fluorophenyl)-4-methoxybutanenitrile is COCCC(C#N)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-methoxybutanenitrile?
The InChIKey is DYWKXIDEFYXOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c1-14-7-6-10(8-13)9-2-4-11(12)5-3-9/h2-5,10H,6-7H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-4-methoxybutanenitrile?
2-(4-fluorophenyl)-4-methoxybutanenitrile has a molecular weight of 193.22 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methoxybutanenitrile is sourced from PubChem (CID 56840704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).