1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine

C13H18F2N2 — CID 62342339

IUPAC1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine
SMILESCNCC1Cc2ccccc2CN1CC(F)F
InChIInChI=1S/C13H18F2N2/c1-16-7-12-6-10-4-2-3-5-11(10)8-17(12)9-13(14)15/h2-5,12-13,16H,6-9H2,1H3
InChIKeyWZTYQTKQCOMJLK-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.90
Rot. Bonds4

About 1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine

1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine (PubChem CID 62342339) has the molecular formula C13H18F2N2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine
PubChem CID62342339
Molecular FormulaC13H18F2N2
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine
SMILESCNCC1Cc2ccccc2CN1CC(F)F
InChIInChI=1S/C13H18F2N2/c1-16-7-12-6-10-4-2-3-5-11(10)8-17(12)9-13(14)15/h2-5,12-13,16H,6-9H2,1H3
InChIKeyWZTYQTKQCOMJLK-UHFFFAOYSA-N
XLogP1.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine (CID 62342339) is 1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine is CNCC1Cc2ccccc2CN1CC(F)F.
What is the InChIKey of 1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine?
The InChIKey is WZTYQTKQCOMJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2/c1-16-7-12-6-10-4-2-3-5-11(10)8-17(12)9-13(14)15/h2-5,12-13,16H,6-9H2,1H3.
What are the key properties of 1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine?
1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine has a molecular weight of 240.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 62342339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).