1-(7-amino-5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

C11H10F3IN2O — CID 18687478

IUPAC1-(7-amino-5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESNc1cc(I)c2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C11H10F3IN2O/c12-11(13,14)10(18)17-2-1-8-6(5-17)3-7(16)4-9(8)15/h3-4H,1-2,5,16H2
InChIKeyJQWMCGWFZZTGPC-UHFFFAOYSA-N
MW370.11 g/mol
LogP2.32
Rot. Bonds

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

1-(7-amino-5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 18687478) has the molecular formula C11H10F3IN2O and a molecular weight of 370.11 g/mol. Its IUPAC name is 1-(7-amino-5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-amino-5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID18687478
Molecular FormulaC11H10F3IN2O
Molecular Weight370.11 g/mol
Exact Mass369.98
IUPAC Name1-(7-amino-5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESNc1cc(I)c2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C11H10F3IN2O/c12-11(13,14)10(18)17-2-1-8-6(5-17)3-7(16)4-9(8)15/h3-4H,1-2,5,16H2
InChIKeyJQWMCGWFZZTGPC-UHFFFAOYSA-N
XLogP2.32
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.11
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-amino-5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 18687478) is 1-(7-amino-5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-amino-5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-amino-5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is Nc1cc(I)c2c(c1)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-(7-amino-5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is JQWMCGWFZZTGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3IN2O/c12-11(13,14)10(18)17-2-1-8-6(5-17)3-7(16)4-9(8)15/h3-4H,1-2,5,16H2.
What are the key properties of 1-(7-amino-5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(7-amino-5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 370.11 g/mol, XLogP of 2.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 18687478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).