isoquinolin-1-yl 2,2,2-trifluoroacetate

C11H6F3NO2 — CID 57450719

IUPACisoquinolin-1-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1nccc2ccccc12)C(F)(F)F
InChIInChI=1S/C11H6F3NO2/c12-11(13,14)10(16)17-9-8-4-2-1-3-7(8)5-6-15-9/h1-6H
InChIKeyFAWWTQZORDWYPB-UHFFFAOYSA-N
MW241.17 g/mol
LogP2.70
Rot. Bonds1

About isoquinolin-1-yl 2,2,2-trifluoroacetate

isoquinolin-1-yl 2,2,2-trifluoroacetate (PubChem CID 57450719) has the molecular formula C11H6F3NO2 and a molecular weight of 241.17 g/mol. Its IUPAC name is isoquinolin-1-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameisoquinolin-1-yl 2,2,2-trifluoroacetate
PubChem CID57450719
Molecular FormulaC11H6F3NO2
Molecular Weight241.17 g/mol
Exact Mass241.04
IUPAC Nameisoquinolin-1-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1nccc2ccccc12)C(F)(F)F
InChIInChI=1S/C11H6F3NO2/c12-11(13,14)10(16)17-9-8-4-2-1-3-7(8)5-6-15-9/h1-6H
InChIKeyFAWWTQZORDWYPB-UHFFFAOYSA-N
XLogP2.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl 2,2,2-trifluoroacetate?
The IUPAC name of isoquinolin-1-yl 2,2,2-trifluoroacetate (CID 57450719) is isoquinolin-1-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for isoquinolin-1-yl 2,2,2-trifluoroacetate?
The canonical SMILES for isoquinolin-1-yl 2,2,2-trifluoroacetate is O=C(Oc1nccc2ccccc12)C(F)(F)F.
What is the InChIKey of isoquinolin-1-yl 2,2,2-trifluoroacetate?
The InChIKey is FAWWTQZORDWYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO2/c12-11(13,14)10(16)17-9-8-4-2-1-3-7(8)5-6-15-9/h1-6H.
What are the key properties of isoquinolin-1-yl 2,2,2-trifluoroacetate?
isoquinolin-1-yl 2,2,2-trifluoroacetate has a molecular weight of 241.17 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 57450719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).