2,2,2-trifluoroethyl N-isoquinolin-5-ylcarbamate

C12H9F3N2O2 — CID 43235124

IUPAC2,2,2-trifluoroethyl N-isoquinolin-5-ylcarbamate
SMILESO=C(Nc1cccc2cnccc12)OCC(F)(F)F
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)7-19-11(18)17-10-3-1-2-8-6-16-5-4-9(8)10/h1-6H,7H2,(H,17,18)
InChIKeyADAHYTGBQZUPHQ-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.35
Rot. Bonds2

About 2,2,2-trifluoroethyl N-isoquinolin-5-ylcarbamate

2,2,2-trifluoroethyl N-isoquinolin-5-ylcarbamate (PubChem CID 43235124) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-isoquinolin-5-ylcarbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-isoquinolin-5-ylcarbamate
PubChem CID43235124
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name2,2,2-trifluoroethyl N-isoquinolin-5-ylcarbamate
SMILESO=C(Nc1cccc2cnccc12)OCC(F)(F)F
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)7-19-11(18)17-10-3-1-2-8-6-16-5-4-9(8)10/h1-6H,7H2,(H,17,18)
InChIKeyADAHYTGBQZUPHQ-UHFFFAOYSA-N
XLogP3.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-isoquinolin-5-ylcarbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-isoquinolin-5-ylcarbamate (CID 43235124) is 2,2,2-trifluoroethyl N-isoquinolin-5-ylcarbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-isoquinolin-5-ylcarbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-isoquinolin-5-ylcarbamate is O=C(Nc1cccc2cnccc12)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-isoquinolin-5-ylcarbamate?
The InChIKey is ADAHYTGBQZUPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)7-19-11(18)17-10-3-1-2-8-6-16-5-4-9(8)10/h1-6H,7H2,(H,17,18).
What are the key properties of 2,2,2-trifluoroethyl N-isoquinolin-5-ylcarbamate?
2,2,2-trifluoroethyl N-isoquinolin-5-ylcarbamate has a molecular weight of 270.21 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-isoquinolin-5-ylcarbamate is sourced from PubChem (CID 43235124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).