2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile

C11H9F2N — CID 142140606

IUPAC2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile
SMILESC=CC(F)(F)c1cc(C)ccc1C#N
InChIInChI=1S/C11H9F2N/c1-3-11(12,13)10-6-8(2)4-5-9(10)7-14/h3-6H,1H2,2H3
InChIKeyVXZQVXOYPQWZAU-UHFFFAOYSA-N
MW193.20 g/mol
LogP3.14
Rot. Bonds2

About 2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile

2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile (PubChem CID 142140606) has the molecular formula C11H9F2N and a molecular weight of 193.20 g/mol. Its IUPAC name is 2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile
PubChem CID142140606
Molecular FormulaC11H9F2N
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile
SMILESC=CC(F)(F)c1cc(C)ccc1C#N
InChIInChI=1S/C11H9F2N/c1-3-11(12,13)10-6-8(2)4-5-9(10)7-14/h3-6H,1H2,2H3
InChIKeyVXZQVXOYPQWZAU-UHFFFAOYSA-N
XLogP3.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile 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-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile?
The IUPAC name of 2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile (CID 142140606) is 2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile.
What is the SMILES notation for 2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile?
The canonical SMILES for 2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile is C=CC(F)(F)c1cc(C)ccc1C#N.
What is the InChIKey of 2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile?
The InChIKey is VXZQVXOYPQWZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N/c1-3-11(12,13)10-6-8(2)4-5-9(10)7-14/h3-6H,1H2,2H3.
What are the key properties of 2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile?
2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile has a molecular weight of 193.20 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile is sourced from PubChem (CID 142140606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).