4,4-difluoro-3,3-dimethylisoquinoline

C11H11F2N — CID 126573810

IUPAC4,4-difluoro-3,3-dimethylisoquinoline
SMILESCC1(C)N=Cc2ccccc2C1(F)F
InChIInChI=1S/C11H11F2N/c1-10(2)11(12,13)9-6-4-3-5-8(9)7-14-10/h3-7H,1-2H3
InChIKeyJIDXYBAGVPDWJZ-UHFFFAOYSA-N
MW195.21 g/mol
LogP2.99
Rot. Bonds

About 4,4-difluoro-3,3-dimethylisoquinoline

4,4-difluoro-3,3-dimethylisoquinoline (PubChem CID 126573810) has the molecular formula C11H11F2N and a molecular weight of 195.21 g/mol. Its IUPAC name is 4,4-difluoro-3,3-dimethylisoquinoline.

Molecular Properties

Compound Name4,4-difluoro-3,3-dimethylisoquinoline
PubChem CID126573810
Molecular FormulaC11H11F2N
Molecular Weight195.21 g/mol
Exact Mass195.09
IUPAC Name4,4-difluoro-3,3-dimethylisoquinoline
SMILESCC1(C)N=Cc2ccccc2C1(F)F
InChIInChI=1S/C11H11F2N/c1-10(2)11(12,13)9-6-4-3-5-8(9)7-14-10/h3-7H,1-2H3
InChIKeyJIDXYBAGVPDWJZ-UHFFFAOYSA-N
XLogP2.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4,4-difluoro-3,3-dimethylisoquinoline 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 4,4-difluoro-3,3-dimethylisoquinoline?
The IUPAC name of 4,4-difluoro-3,3-dimethylisoquinoline (CID 126573810) is 4,4-difluoro-3,3-dimethylisoquinoline.
What is the SMILES notation for 4,4-difluoro-3,3-dimethylisoquinoline?
The canonical SMILES for 4,4-difluoro-3,3-dimethylisoquinoline is CC1(C)N=Cc2ccccc2C1(F)F.
What is the InChIKey of 4,4-difluoro-3,3-dimethylisoquinoline?
The InChIKey is JIDXYBAGVPDWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N/c1-10(2)11(12,13)9-6-4-3-5-8(9)7-14-10/h3-7H,1-2H3.
What are the key properties of 4,4-difluoro-3,3-dimethylisoquinoline?
4,4-difluoro-3,3-dimethylisoquinoline has a molecular weight of 195.21 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3,3-dimethylisoquinoline is sourced from PubChem (CID 126573810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).