1,3-bis(difluoromethyl)isoquinoline

C11H7F4N — CID 68584228

IUPAC1,3-bis(difluoromethyl)isoquinoline
SMILESFC(F)c1cc2ccccc2c(C(F)F)n1
InChIInChI=1S/C11H7F4N/c12-10(13)8-5-6-3-1-2-4-7(6)9(16-8)11(14)15/h1-5,10-11H
InChIKeyHWIBREYLXNSLRH-UHFFFAOYSA-N
MW229.18 g/mol
LogP4.11
Rot. Bonds2

About 1,3-bis(difluoromethyl)isoquinoline

1,3-bis(difluoromethyl)isoquinoline (PubChem CID 68584228) has the molecular formula C11H7F4N and a molecular weight of 229.18 g/mol. Its IUPAC name is 1,3-bis(difluoromethyl)isoquinoline.

Molecular Properties

Compound Name1,3-bis(difluoromethyl)isoquinoline
PubChem CID68584228
Molecular FormulaC11H7F4N
Molecular Weight229.18 g/mol
Exact Mass229.05
IUPAC Name1,3-bis(difluoromethyl)isoquinoline
SMILESFC(F)c1cc2ccccc2c(C(F)F)n1
InChIInChI=1S/C11H7F4N/c12-10(13)8-5-6-3-1-2-4-7(6)9(16-8)11(14)15/h1-5,10-11H
InChIKeyHWIBREYLXNSLRH-UHFFFAOYSA-N
XLogP4.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,3-bis(difluoromethyl)isoquinoline 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 1,3-bis(difluoromethyl)isoquinoline?
The IUPAC name of 1,3-bis(difluoromethyl)isoquinoline (CID 68584228) is 1,3-bis(difluoromethyl)isoquinoline.
What is the SMILES notation for 1,3-bis(difluoromethyl)isoquinoline?
The canonical SMILES for 1,3-bis(difluoromethyl)isoquinoline is FC(F)c1cc2ccccc2c(C(F)F)n1.
What is the InChIKey of 1,3-bis(difluoromethyl)isoquinoline?
The InChIKey is HWIBREYLXNSLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4N/c12-10(13)8-5-6-3-1-2-4-7(6)9(16-8)11(14)15/h1-5,10-11H.
What are the key properties of 1,3-bis(difluoromethyl)isoquinoline?
1,3-bis(difluoromethyl)isoquinoline has a molecular weight of 229.18 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(difluoromethyl)isoquinoline is sourced from PubChem (CID 68584228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).