1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone

C26H28F6N4O4 — CID 161190936

IUPAC1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCC1(C)CN(C(=O)C(F)(F)F)Cc2cc(N)ccc21.CC1(C)CN(C(=O)C(F)(F)F)Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H13F3N2O3.C13H15F3N2O/c1-12(2)7-17(11(19)13(14,15)16)6-8-5-9(18(20)21)3-4-10(8)12;1-12(2)7-18(11(19)13(14,15)16)6-8-5-9(17)3-4-10(8)12/h3-5H,6-7H2,1-2H3;3-5H,6-7,17H2,1-2H3
InChIKeyUTSDEUYQDHTWDK-UHFFFAOYSA-N
MW574.52 g/mol
LogP5.23
Rot. Bonds1

About 1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 161190936) has the molecular formula C26H28F6N4O4 and a molecular weight of 574.52 g/mol. Its IUPAC name is 1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID161190936
Molecular FormulaC26H28F6N4O4
Molecular Weight574.52 g/mol
Exact Mass574.20
IUPAC Name1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCC1(C)CN(C(=O)C(F)(F)F)Cc2cc(N)ccc21.CC1(C)CN(C(=O)C(F)(F)F)Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H13F3N2O3.C13H15F3N2O/c1-12(2)7-17(11(19)13(14,15)16)6-8-5-9(18(20)21)3-4-10(8)12;1-12(2)7-18(11(19)13(14,15)16)6-8-5-9(17)3-4-10(8)12/h3-5H,6-7H2,1-2H3;3-5H,6-7,17H2,1-2H3
InChIKeyUTSDEUYQDHTWDK-UHFFFAOYSA-N
XLogP5.23
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 161190936) is 1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone is CC1(C)CN(C(=O)C(F)(F)F)Cc2cc(N)ccc21.CC1(C)CN(C(=O)C(F)(F)F)Cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is UTSDEUYQDHTWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3.C13H15F3N2O/c1-12(2)7-17(11(19)13(14,15)16)6-8-5-9(18(20)21)3-4-10(8)12;1-12(2)7-18(11(19)13(14,15)16)6-8-5-9(17)3-4-10(8)12/h3-5H,6-7H2,1-2H3;3-5H,6-7,17H2,1-2H3.
What are the key properties of 1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 574.52 g/mol, XLogP of 5.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 161190936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).