N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine

C16H23F3N2O — CID 83956328

IUPACN-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCCOc1cc2c(cc1CNCC(F)(F)F)CCN(C)C2C
InChIInChI=1S/C16H23F3N2O/c1-4-22-15-8-14-11(2)21(3)6-5-12(14)7-13(15)9-20-10-16(17,18)19/h7-8,11,20H,4-6,9-10H2,1-3H3
InChIKeyYJXASTGPLKCEEY-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.29
Rot. Bonds5

About N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine

N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 83956328) has the molecular formula C16H23F3N2O and a molecular weight of 316.37 g/mol. Its IUPAC name is N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID83956328
Molecular FormulaC16H23F3N2O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC NameN-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCCOc1cc2c(cc1CNCC(F)(F)F)CCN(C)C2C
InChIInChI=1S/C16H23F3N2O/c1-4-22-15-8-14-11(2)21(3)6-5-12(14)7-13(15)9-20-10-16(17,18)19/h7-8,11,20H,4-6,9-10H2,1-3H3
InChIKeyYJXASTGPLKCEEY-UHFFFAOYSA-N
XLogP3.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine with MolForge

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Related Compounds

7-ethoxy-1,2-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 112721477
ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957283
N-[(7-ethoxy-2,3-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine
CID 83956359
ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721840
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
3-[(7-ethoxy-1,2-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylamino]propan-1-ol
CID 83956373
7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395845
4-[(7-ethoxy-1-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]morpholine
CID 112721481
7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 168846404
tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721811
N-[(7-ethoxy-2-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]ethanamine
CID 83956346
(2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 51499126

Frequently Asked Questions

What is the IUPAC name of N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine (CID 83956328) is N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine is CCOc1cc2c(cc1CNCC(F)(F)F)CCN(C)C2C.
What is the InChIKey of N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is YJXASTGPLKCEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O/c1-4-22-15-8-14-11(2)21(3)6-5-12(14)7-13(15)9-20-10-16(17,18)19/h7-8,11,20H,4-6,9-10H2,1-3H3.
What are the key properties of N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine?
N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 316.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 83956328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).