5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one

C12H11F3N2O — CID 115063588

IUPAC5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one
SMILESCn1cc(C(F)(F)F)c2c(CN)cccc2c1=O
InChIInChI=1S/C12H11F3N2O/c1-17-6-9(12(13,14)15)10-7(5-16)3-2-4-8(10)11(17)18/h2-4,6H,5,16H2,1H3
InChIKeyHOVURWMEJDVLCS-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.02
Rot. Bonds1

About 5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one

5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one (PubChem CID 115063588) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one
PubChem CID115063588
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one
SMILESCn1cc(C(F)(F)F)c2c(CN)cccc2c1=O
InChIInChI=1S/C12H11F3N2O/c1-17-6-9(12(13,14)15)10-7(5-16)3-2-4-8(10)11(17)18/h2-4,6H,5,16H2,1H3
InChIKeyHOVURWMEJDVLCS-UHFFFAOYSA-N
XLogP2.02
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one (CID 115063588) is 5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one.
What is the SMILES notation for 5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one is Cn1cc(C(F)(F)F)c2c(CN)cccc2c1=O.
What is the InChIKey of 5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is HOVURWMEJDVLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-17-6-9(12(13,14)15)10-7(5-16)3-2-4-8(10)11(17)18/h2-4,6H,5,16H2,1H3.
What are the key properties of 5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one?
5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 256.23 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 115063588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).