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

C16H21F3N2O2 — CID 56787711

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
SMILESCC(C(=O)NCCOCC(F)(F)F)N1CCc2ccccc2C1
InChIInChI=1S/C16H21F3N2O2/c1-12(15(22)20-7-9-23-11-16(17,18)19)21-8-6-13-4-2-3-5-14(13)10-21/h2-5,12H,6-11H2,1H3,(H,20,22)
InChIKeyKXIWHIQXCMMCPG-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.13
Rot. Bonds6

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide (PubChem CID 56787711) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
PubChem CID56787711
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
SMILESCC(C(=O)NCCOCC(F)(F)F)N1CCc2ccccc2C1
InChIInChI=1S/C16H21F3N2O2/c1-12(15(22)20-7-9-23-11-16(17,18)19)21-8-6-13-4-2-3-5-14(13)10-21/h2-5,12H,6-11H2,1H3,(H,20,22)
InChIKeyKXIWHIQXCMMCPG-UHFFFAOYSA-N
XLogP2.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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'}

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 9248289
N-(2-amino-2-methylpropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 119628097
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide
CID 111461265
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride
CID 119431742
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4786224
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119446966
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46650271
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 9248409
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-quinolin-8-yloxyethyl)propanamide
CID 97193156
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 9248441
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2R)-2-(ethylamino)propyl]propanamide;dihydrochloride
CID 120651396
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 17447413

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide (CID 56787711) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide is CC(C(=O)NCCOCC(F)(F)F)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide?
The InChIKey is KXIWHIQXCMMCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-12(15(22)20-7-9-23-11-16(17,18)19)21-8-6-13-4-2-3-5-14(13)10-21/h2-5,12H,6-11H2,1H3,(H,20,22).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide has a molecular weight of 330.35 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide is sourced from PubChem (CID 56787711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).