1-[7-amino-5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanol

C17H16ClF3N2O — CID 90935561

IUPAC1-[7-amino-5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanol
SMILESNc1cc2c(c(-c3ccccc3Cl)c1)CCN(C(O)C(F)(F)F)C2
InChIInChI=1S/C17H16ClF3N2O/c18-15-4-2-1-3-13(15)14-8-11(22)7-10-9-23(6-5-12(10)14)16(24)17(19,20)21/h1-4,7-8,16,24H,5-6,9,22H2
InChIKeyBGTINRUMJSSIMN-UHFFFAOYSA-N
MW356.78 g/mol
LogP3.83
Rot. Bonds2

About 1-[7-amino-5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanol

1-[7-amino-5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanol (PubChem CID 90935561) has the molecular formula C17H16ClF3N2O and a molecular weight of 356.78 g/mol. Its IUPAC name is 1-[7-amino-5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[7-amino-5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanol
PubChem CID90935561
Molecular FormulaC17H16ClF3N2O
Molecular Weight356.78 g/mol
Exact Mass356.09
IUPAC Name1-[7-amino-5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanol
SMILESNc1cc2c(c(-c3ccccc3Cl)c1)CCN(C(O)C(F)(F)F)C2
InChIInChI=1S/C17H16ClF3N2O/c18-15-4-2-1-3-13(15)14-8-11(22)7-10-9-23(6-5-12(10)14)16(24)17(19,20)21/h1-4,7-8,16,24H,5-6,9,22H2
InChIKeyBGTINRUMJSSIMN-UHFFFAOYSA-N
XLogP3.83
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.78
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[7-amino-5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanol (CID 90935561) is 1-[7-amino-5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[7-amino-5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[7-amino-5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanol is Nc1cc2c(c(-c3ccccc3Cl)c1)CCN(C(O)C(F)(F)F)C2.
What is the InChIKey of 1-[7-amino-5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanol?
The InChIKey is BGTINRUMJSSIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O/c18-15-4-2-1-3-13(15)14-8-11(22)7-10-9-23(6-5-12(10)14)16(24)17(19,20)21/h1-4,7-8,16,24H,5-6,9,22H2.
What are the key properties of 1-[7-amino-5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanol?
1-[7-amino-5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanol has a molecular weight of 356.78 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 90935561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).