4,4-difluoro-3H-isoquinoline

C9H7F2N — CID 89467594

IUPAC4,4-difluoro-3H-isoquinoline
SMILESFC1(F)CN=Cc2ccccc21
InChIInChI=1S/C9H7F2N/c10-9(11)6-12-5-7-3-1-2-4-8(7)9/h1-5H,6H2
InChIKeyHUASICJOKMTSJH-UHFFFAOYSA-N
MW167.16 g/mol
LogP2.21
Rot. Bonds

About 4,4-difluoro-3H-isoquinoline

4,4-difluoro-3H-isoquinoline (PubChem CID 89467594) has the molecular formula C9H7F2N and a molecular weight of 167.16 g/mol. Its IUPAC name is 4,4-difluoro-3H-isoquinoline.

Molecular Properties

Compound Name4,4-difluoro-3H-isoquinoline
PubChem CID89467594
Molecular FormulaC9H7F2N
Molecular Weight167.16 g/mol
Exact Mass167.05
IUPAC Name4,4-difluoro-3H-isoquinoline
SMILESFC1(F)CN=Cc2ccccc21
InChIInChI=1S/C9H7F2N/c10-9(11)6-12-5-7-3-1-2-4-8(7)9/h1-5H,6H2
InChIKeyHUASICJOKMTSJH-UHFFFAOYSA-N
XLogP2.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3H-isoquinoline?
The IUPAC name of 4,4-difluoro-3H-isoquinoline (CID 89467594) is 4,4-difluoro-3H-isoquinoline.
What is the SMILES notation for 4,4-difluoro-3H-isoquinoline?
The canonical SMILES for 4,4-difluoro-3H-isoquinoline is FC1(F)CN=Cc2ccccc21.
What is the InChIKey of 4,4-difluoro-3H-isoquinoline?
The InChIKey is HUASICJOKMTSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N/c10-9(11)6-12-5-7-3-1-2-4-8(7)9/h1-5H,6H2.
What are the key properties of 4,4-difluoro-3H-isoquinoline?
4,4-difluoro-3H-isoquinoline has a molecular weight of 167.16 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3H-isoquinoline is sourced from PubChem (CID 89467594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).