5,8-difluoro-1-methylisoquinoline

C10H7F2N — CID 125458346

IUPAC5,8-difluoro-1-methylisoquinoline
SMILESCc1nccc2c(F)ccc(F)c12
InChIInChI=1S/C10H7F2N/c1-6-10-7(4-5-13-6)8(11)2-3-9(10)12/h2-5H,1H3
InChIKeyRTFSBMZJESGUGZ-UHFFFAOYSA-N
MW179.17 g/mol
LogP2.82
Rot. Bonds

About 5,8-difluoro-1-methylisoquinoline

5,8-difluoro-1-methylisoquinoline (PubChem CID 125458346) has the molecular formula C10H7F2N and a molecular weight of 179.17 g/mol. Its IUPAC name is 5,8-difluoro-1-methylisoquinoline.

Molecular Properties

Compound Name5,8-difluoro-1-methylisoquinoline
PubChem CID125458346
Molecular FormulaC10H7F2N
Molecular Weight179.17 g/mol
Exact Mass179.05
IUPAC Name5,8-difluoro-1-methylisoquinoline
SMILESCc1nccc2c(F)ccc(F)c12
InChIInChI=1S/C10H7F2N/c1-6-10-7(4-5-13-6)8(11)2-3-9(10)12/h2-5H,1H3
InChIKeyRTFSBMZJESGUGZ-UHFFFAOYSA-N
XLogP2.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-1-methylisoquinoline?
The IUPAC name of 5,8-difluoro-1-methylisoquinoline (CID 125458346) is 5,8-difluoro-1-methylisoquinoline.
What is the SMILES notation for 5,8-difluoro-1-methylisoquinoline?
The canonical SMILES for 5,8-difluoro-1-methylisoquinoline is Cc1nccc2c(F)ccc(F)c12.
What is the InChIKey of 5,8-difluoro-1-methylisoquinoline?
The InChIKey is RTFSBMZJESGUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N/c1-6-10-7(4-5-13-6)8(11)2-3-9(10)12/h2-5H,1H3.
What are the key properties of 5,8-difluoro-1-methylisoquinoline?
5,8-difluoro-1-methylisoquinoline has a molecular weight of 179.17 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-1-methylisoquinoline is sourced from PubChem (CID 125458346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).