6,7-difluoro-3-methylisoquinoline

C10H7F2N — CID 20616781

IUPAC6,7-difluoro-3-methylisoquinoline
SMILESCc1cc2cc(F)c(F)cc2cn1
InChIInChI=1S/C10H7F2N/c1-6-2-7-3-9(11)10(12)4-8(7)5-13-6/h2-5H,1H3
InChIKeyKGCSSTFYWVNCKC-UHFFFAOYSA-N
MW179.17 g/mol
LogP2.82
Rot. Bonds

About 6,7-difluoro-3-methylisoquinoline

6,7-difluoro-3-methylisoquinoline (PubChem CID 20616781) has the molecular formula C10H7F2N and a molecular weight of 179.17 g/mol. Its IUPAC name is 6,7-difluoro-3-methylisoquinoline.

Molecular Properties

Compound Name6,7-difluoro-3-methylisoquinoline
PubChem CID20616781
Molecular FormulaC10H7F2N
Molecular Weight179.17 g/mol
Exact Mass179.05
IUPAC Name6,7-difluoro-3-methylisoquinoline
SMILESCc1cc2cc(F)c(F)cc2cn1
InChIInChI=1S/C10H7F2N/c1-6-2-7-3-9(11)10(12)4-8(7)5-13-6/h2-5H,1H3
InChIKeyKGCSSTFYWVNCKC-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 6,7-difluoro-3-methylisoquinoline?
The IUPAC name of 6,7-difluoro-3-methylisoquinoline (CID 20616781) is 6,7-difluoro-3-methylisoquinoline.
What is the SMILES notation for 6,7-difluoro-3-methylisoquinoline?
The canonical SMILES for 6,7-difluoro-3-methylisoquinoline is Cc1cc2cc(F)c(F)cc2cn1.
What is the InChIKey of 6,7-difluoro-3-methylisoquinoline?
The InChIKey is KGCSSTFYWVNCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N/c1-6-2-7-3-9(11)10(12)4-8(7)5-13-6/h2-5H,1H3.
What are the key properties of 6,7-difluoro-3-methylisoquinoline?
6,7-difluoro-3-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 6,7-difluoro-3-methylisoquinoline is sourced from PubChem (CID 20616781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).