1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone

C16H21F3N2O2 — CID 129048470

IUPAC1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCCC1(CC)c2cc(OC)c(N)cc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H21F3N2O2/c1-4-15(5-2)11-9-13(23-3)12(20)8-10(11)6-7-21(15)14(22)16(17,18)19/h8-9H,4-7,20H2,1-3H3
InChIKeyLDFFMMDYMYUPFZ-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.24
Rot. Bonds3

About 1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 129048470) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID129048470
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCCC1(CC)c2cc(OC)c(N)cc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H21F3N2O2/c1-4-15(5-2)11-9-13(23-3)12(20)8-10(11)6-7-21(15)14(22)16(17,18)19/h8-9H,4-7,20H2,1-3H3
InChIKeyLDFFMMDYMYUPFZ-UHFFFAOYSA-N
XLogP3.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 129048506
6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinolin-7-amine
CID 142365913
3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one
CID 157328509
1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone
CID 130229346
1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 129048475
methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate
CID 175047090
1-(6-amino-5-methoxy-2,3-dihydroindol-1-yl)-2-[ethyl(methyl)amino]ethanone
CID 59442016
8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 143662042
2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone
CID 141233001
1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 101215621
1-(4-amino-2-fluoro-5-methoxyphenyl)propan-1-one
CID 167626065
6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 59441854

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 129048470) is 1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone is CCC1(CC)c2cc(OC)c(N)cc2CCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is LDFFMMDYMYUPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-4-15(5-2)11-9-13(23-3)12(20)8-10(11)6-7-21(15)14(22)16(17,18)19/h8-9H,4-7,20H2,1-3H3.
What are the key properties of 1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 330.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 129048470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).