N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide

C16H21F3N2O2 — CID 86990517

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C16H21F3N2O2/c17-16(18,19)12-23-11-15(22)20-7-3-8-21-9-6-13-4-1-2-5-14(13)10-21/h1-2,4-5H,3,6-12H2,(H,20,22)
InChIKeyLIFJEUAVGBJSFO-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.13
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 86990517) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID86990517
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C16H21F3N2O2/c17-16(18,19)12-23-11-15(22)20-7-3-8-21-9-6-13-4-1-2-5-14(13)10-21/h1-2,4-5H,3,6-12H2,(H,20,22)
InChIKeyLIFJEUAVGBJSFO-UHFFFAOYSA-N
XLogP2.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.13
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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758512
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
2-(cyclopropylmethylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 119851340
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
7-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]heptanamide;dihydrochloride
CID 119851304
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide
CID 134334330
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 39616511
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 38554360
2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline
CID 102386513
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 86990517) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide is O=C(COCC(F)(F)F)NCCCN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is LIFJEUAVGBJSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c17-16(18,19)12-23-11-15(22)20-7-3-8-21-9-6-13-4-1-2-5-14(13)10-21/h1-2,4-5H,3,6-12H2,(H,20,22).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 330.35 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 86990517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).