1-(2,2,2-trifluoroethyl)isoquinoline

C11H8F3N — CID 122207776

IUPAC1-(2,2,2-trifluoroethyl)isoquinoline
SMILESFC(F)(F)Cc1nccc2ccccc12
InChIInChI=1S/C11H8F3N/c12-11(13,14)7-10-9-4-2-1-3-8(9)5-6-15-10/h1-6H,7H2
InChIKeyHLWJAUHUOWDQOF-UHFFFAOYSA-N
MW211.19 g/mol
LogP3.34
Rot. Bonds1

About 1-(2,2,2-trifluoroethyl)isoquinoline

1-(2,2,2-trifluoroethyl)isoquinoline (PubChem CID 122207776) has the molecular formula C11H8F3N and a molecular weight of 211.19 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)isoquinoline.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)isoquinoline
PubChem CID122207776
Molecular FormulaC11H8F3N
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name1-(2,2,2-trifluoroethyl)isoquinoline
SMILESFC(F)(F)Cc1nccc2ccccc12
InChIInChI=1S/C11H8F3N/c12-11(13,14)7-10-9-4-2-1-3-8(9)5-6-15-10/h1-6H,7H2
InChIKeyHLWJAUHUOWDQOF-UHFFFAOYSA-N
XLogP3.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)isoquinoline?
The IUPAC name of 1-(2,2,2-trifluoroethyl)isoquinoline (CID 122207776) is 1-(2,2,2-trifluoroethyl)isoquinoline.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)isoquinoline?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)isoquinoline is FC(F)(F)Cc1nccc2ccccc12.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)isoquinoline?
The InChIKey is HLWJAUHUOWDQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N/c12-11(13,14)7-10-9-4-2-1-3-8(9)5-6-15-10/h1-6H,7H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)isoquinoline?
1-(2,2,2-trifluoroethyl)isoquinoline has a molecular weight of 211.19 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)isoquinoline is sourced from PubChem (CID 122207776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).