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

C18H27F3N2O — CID 83956359

IUPACN-[(7-ethoxy-2,3-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCCOc1cc2c(cc1CNCC(F)(F)F)CC(CC)N(CC)C2
InChIInChI=1S/C18H27F3N2O/c1-4-16-8-13-7-14(10-22-12-18(19,20)21)17(24-6-3)9-15(13)11-23(16)5-2/h7,9,16,22H,4-6,8,10-12H2,1-3H3
InChIKeyNCTXZZKAQNTZCW-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.89
Rot. Bonds7

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

N-[(7-ethoxy-2,3-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 83956359) has the molecular formula C18H27F3N2O and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[(7-ethoxy-2,3-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(7-ethoxy-2,3-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID83956359
Molecular FormulaC18H27F3N2O
Molecular Weight344.42 g/mol
Exact Mass344.21
IUPAC NameN-[(7-ethoxy-2,3-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCCOc1cc2c(cc1CNCC(F)(F)F)CC(CC)N(CC)C2
InChIInChI=1S/C18H27F3N2O/c1-4-16-8-13-7-14(10-22-12-18(19,20)21)17(24-6-3)9-15(13)11-23(16)5-2/h7,9,16,22H,4-6,8,10-12H2,1-3H3
InChIKeyNCTXZZKAQNTZCW-UHFFFAOYSA-N
XLogP3.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[(7-ethoxy-2-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]ethanamine
CID 83956346
N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine
CID 83956328
1-(7-ethoxy-2-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N-dimethylmethanamine
CID 112721484
ethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957246
N-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine
CID 83956704
ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957294
3-[(7-ethoxy-1,2-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylamino]propan-1-ol
CID 83956373
2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine
CID 83956694
7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline
CID 112721505
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2,2-dimethoxyethanamine
CID 60657411
4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol
CID 66092202
ethyl 6-(ethylaminomethyl)-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957239

Frequently Asked Questions

What is the IUPAC name of N-[(7-ethoxy-2,3-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(7-ethoxy-2,3-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine (CID 83956359) is N-[(7-ethoxy-2,3-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(7-ethoxy-2,3-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(7-ethoxy-2,3-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine is CCOc1cc2c(cc1CNCC(F)(F)F)CC(CC)N(CC)C2.
What is the InChIKey of N-[(7-ethoxy-2,3-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is NCTXZZKAQNTZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O/c1-4-16-8-13-7-14(10-22-12-18(19,20)21)17(24-6-3)9-15(13)11-23(16)5-2/h7,9,16,22H,4-6,8,10-12H2,1-3H3.
What are the key properties of N-[(7-ethoxy-2,3-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine?
N-[(7-ethoxy-2,3-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 344.42 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-ethoxy-2,3-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 83956359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).