1-(1,1-difluoroethyl)isoquinoline

C11H9F2N — CID 150195084

IUPAC1-(1,1-difluoroethyl)isoquinoline
SMILESCC(F)(F)c1nccc2ccccc12
InChIInChI=1S/C11H9F2N/c1-11(12,13)10-9-5-3-2-4-8(9)6-7-14-10/h2-7H,1H3
InChIKeyFOGVYHHXMHTOPO-UHFFFAOYSA-N
MW193.20 g/mol
LogP3.35
Rot. Bonds1

About 1-(1,1-difluoroethyl)isoquinoline

1-(1,1-difluoroethyl)isoquinoline (PubChem CID 150195084) has the molecular formula C11H9F2N and a molecular weight of 193.20 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)isoquinoline.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)isoquinoline
PubChem CID150195084
Molecular FormulaC11H9F2N
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name1-(1,1-difluoroethyl)isoquinoline
SMILESCC(F)(F)c1nccc2ccccc12
InChIInChI=1S/C11H9F2N/c1-11(12,13)10-9-5-3-2-4-8(9)6-7-14-10/h2-7H,1H3
InChIKeyFOGVYHHXMHTOPO-UHFFFAOYSA-N
XLogP3.35
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)isoquinoline?
The IUPAC name of 1-(1,1-difluoroethyl)isoquinoline (CID 150195084) is 1-(1,1-difluoroethyl)isoquinoline.
What is the SMILES notation for 1-(1,1-difluoroethyl)isoquinoline?
The canonical SMILES for 1-(1,1-difluoroethyl)isoquinoline is CC(F)(F)c1nccc2ccccc12.
What is the InChIKey of 1-(1,1-difluoroethyl)isoquinoline?
The InChIKey is FOGVYHHXMHTOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N/c1-11(12,13)10-9-5-3-2-4-8(9)6-7-14-10/h2-7H,1H3.
What are the key properties of 1-(1,1-difluoroethyl)isoquinoline?
1-(1,1-difluoroethyl)isoquinoline has a molecular weight of 193.20 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)isoquinoline is sourced from PubChem (CID 150195084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).