1-amino-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide

C13H12F3N3O — CID 62162156

IUPAC1-amino-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1cc2ccccc2c(N)n1
InChIInChI=1S/C13H12F3N3O/c1-19(7-13(14,15)16)12(20)10-6-8-4-2-3-5-9(8)11(17)18-10/h2-6H,7H2,1H3,(H2,17,18)
InChIKeyYRQXCBMOZPOCFZ-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.45
Rot. Bonds2

About 1-amino-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide

1-amino-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide (PubChem CID 62162156) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-amino-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-amino-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
PubChem CID62162156
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name1-amino-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1cc2ccccc2c(N)n1
InChIInChI=1S/C13H12F3N3O/c1-19(7-13(14,15)16)12(20)10-6-8-4-2-3-5-9(8)11(17)18-10/h2-6H,7H2,1H3,(H2,17,18)
InChIKeyYRQXCBMOZPOCFZ-UHFFFAOYSA-N
XLogP2.45
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-amino-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide (CID 62162156) is 1-amino-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-amino-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-amino-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide is CN(CC(F)(F)F)C(=O)c1cc2ccccc2c(N)n1.
What is the InChIKey of 1-amino-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The InChIKey is YRQXCBMOZPOCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-19(7-13(14,15)16)12(20)10-6-8-4-2-3-5-9(8)11(17)18-10/h2-6H,7H2,1H3,(H2,17,18).
What are the key properties of 1-amino-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
1-amino-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide has a molecular weight of 283.25 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 62162156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).