1-(7-amino-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

C11H13F3N2O — CID 86618781

IUPAC1-(7-amino-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESNC1=CCC2CCN(C(=O)C(F)(F)F)CC2=C1
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)10(17)16-4-3-7-1-2-9(15)5-8(7)6-16/h2,5,7H,1,3-4,6,15H2
InChIKeyDHRJVHBHCZMGFP-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.57
Rot. Bonds

About 1-(7-amino-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(7-amino-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 86618781) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-(7-amino-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-amino-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID86618781
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name1-(7-amino-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESNC1=CCC2CCN(C(=O)C(F)(F)F)CC2=C1
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)10(17)16-4-3-7-1-2-9(15)5-8(7)6-16/h2,5,7H,1,3-4,6,15H2
InChIKeyDHRJVHBHCZMGFP-UHFFFAOYSA-N
XLogP1.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-amino-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 86618781) is 1-(7-amino-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-amino-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-amino-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is NC1=CCC2CCN(C(=O)C(F)(F)F)CC2=C1.
What is the InChIKey of 1-(7-amino-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is DHRJVHBHCZMGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c12-11(13,14)10(17)16-4-3-7-1-2-9(15)5-8(7)6-16/h2,5,7H,1,3-4,6,15H2.
What are the key properties of 1-(7-amino-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(7-amino-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 246.23 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 86618781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).