N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine

C14H15F3N2O — CID 115748229

IUPACN-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCc1cncc2ccccc12
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)10-20-6-5-18-8-12-9-19-7-11-3-1-2-4-13(11)12/h1-4,7,9,18H,5-6,8,10H2
InChIKeyCILVNIXMFUOSKV-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.90
Rot. Bonds6

About N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine

N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 115748229) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID115748229
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC NameN-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCc1cncc2ccccc12
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)10-20-6-5-18-8-12-9-19-7-11-3-1-2-4-13(11)12/h1-4,7,9,18H,5-6,8,10H2
InChIKeyCILVNIXMFUOSKV-UHFFFAOYSA-N
XLogP2.90
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine
CID 103854346
3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748161
3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748569
N-[(2-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 55031855
2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline
CID 66417301
2-cyclobutyl-N-(isoquinolin-4-ylmethyl)ethanamine
CID 115748530
N-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732644
3-(isoquinolin-4-ylmethylamino)propanoic acid
CID 104503840
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 66416266
N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 115748378
1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103147546
1-(4-fluorophenyl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 115748158

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine (CID 115748229) is N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine is FC(F)(F)COCCNCc1cncc2ccccc12.
What is the InChIKey of N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is CILVNIXMFUOSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c15-14(16,17)10-20-6-5-18-8-12-9-19-7-11-3-1-2-4-13(11)12/h1-4,7,9,18H,5-6,8,10H2.
What are the key properties of N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 284.28 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 115748229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).