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

C13H15F3N2O — CID 18382578

IUPAC1-(7-amino-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCC1(C)Cc2ccc(N)cc2CN1C(=O)C(F)(F)F
InChIInChI=1S/C13H15F3N2O/c1-12(2)6-8-3-4-10(17)5-9(8)7-18(12)11(19)13(14,15)16/h3-5H,6-7,17H2,1-2H3
InChIKeyFZURMIKMWRMPMZ-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.49
Rot. Bonds

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

1-(7-amino-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 18382578) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 1-(7-amino-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-amino-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID18382578
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name1-(7-amino-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCC1(C)Cc2ccc(N)cc2CN1C(=O)C(F)(F)F
InChIInChI=1S/C13H15F3N2O/c1-12(2)6-8-3-4-10(17)5-9(8)7-18(12)11(19)13(14,15)16/h3-5H,6-7,17H2,1-2H3
InChIKeyFZURMIKMWRMPMZ-UHFFFAOYSA-N
XLogP2.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-amino-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 18382578) is 1-(7-amino-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-amino-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-amino-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone is CC1(C)Cc2ccc(N)cc2CN1C(=O)C(F)(F)F.
What is the InChIKey of 1-(7-amino-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is FZURMIKMWRMPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-12(2)6-8-3-4-10(17)5-9(8)7-18(12)11(19)13(14,15)16/h3-5H,6-7,17H2,1-2H3.
What are the key properties of 1-(7-amino-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(7-amino-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 272.27 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 18382578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).