4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile

C12H11F2NO — CID 73069149

IUPAC4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile
SMILESCC1COC(c2ccc(C#N)cc2)C1(F)F
InChIInChI=1S/C12H11F2NO/c1-8-7-16-11(12(8,13)14)10-4-2-9(6-15)3-5-10/h2-5,8,11H,7H2,1H3
InChIKeyYUCUFJUXGGKMRD-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.90
Rot. Bonds1

About 4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile

4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile (PubChem CID 73069149) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile
PubChem CID73069149
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile
SMILESCC1COC(c2ccc(C#N)cc2)C1(F)F
InChIInChI=1S/C12H11F2NO/c1-8-7-16-11(12(8,13)14)10-4-2-9(6-15)3-5-10/h2-5,8,11H,7H2,1H3
InChIKeyYUCUFJUXGGKMRD-UHFFFAOYSA-N
XLogP2.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-(Methoxymethyl)benzonitrile
CID 13285141
2-(3-Cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2(5H)-ylidene)malononitrile
CID 11674067
1-(4'-Fluorophenyl)-1,3-DihydroIsobenzofuran-5-Carbonitrile
CID 9856159
2-Methoxy-2-phenylacetonitrile
CID 320056
4-(Oxiran-2-yl)benzonitrile
CID 40494
gamma-Methoxybenzenebutanenitrile
CID 97991
gamma-Ethoxybenzenebutanenitrile
CID 97967
gamma-(1-Methylethoxy)benzenebutanenitrile
CID 97973
4-Methyl-gamma-(1-methylethoxy)benzenebutanenitrile
CID 97975
Methoxyphenyl(trifluoromethyl)acetonitrile
CID 589652
4-Methoxy-4-(4-methylphenyl)butanenitrile
CID 97993
2-(3-Fluorophenyl)-2-methoxyacetonitrile
CID 66070705

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile?
The IUPAC name of 4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile (CID 73069149) is 4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile.
What is the SMILES notation for 4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile?
The canonical SMILES for 4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile is CC1COC(c2ccc(C#N)cc2)C1(F)F.
What is the InChIKey of 4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile?
The InChIKey is YUCUFJUXGGKMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c1-8-7-16-11(12(8,13)14)10-4-2-9(6-15)3-5-10/h2-5,8,11H,7H2,1H3.
What are the key properties of 4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile?
4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile has a molecular weight of 223.22 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoro-4-methyloxolan-2-yl)benzonitrile is sourced from PubChem (CID 73069149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).