6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one

C23H17Cl2F3N2O2 — CID 169001978

IUPAC6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(C(F)(F)F)cc2)C3=O)c(Cl)c1
InChIInChI=1S/C23H17Cl2F3N2O2/c24-19-10-16(29)11-20(25)21(19)32-17-5-6-18-14(9-17)7-8-30(22(18)31)12-13-1-3-15(4-2-13)23(26,27)28/h1-6,9-11H,7-8,12,29H2
InChIKeyWZMQTDGNPVJVIE-UHFFFAOYSA-N
MW481.30 g/mol
LogP6.59
Rot. Bonds4

About 6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one

6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 169001978) has the molecular formula C23H17Cl2F3N2O2 and a molecular weight of 481.30 g/mol. Its IUPAC name is 6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID169001978
Molecular FormulaC23H17Cl2F3N2O2
Molecular Weight481.30 g/mol
Exact Mass480.06
IUPAC Name6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(C(F)(F)F)cc2)C3=O)c(Cl)c1
InChIInChI=1S/C23H17Cl2F3N2O2/c24-19-10-16(29)11-20(25)21(19)32-17-5-6-18-14(9-17)7-8-30(22(18)31)12-13-1-3-15(4-2-13)23(26,27)28/h1-6,9-11H,7-8,12,29H2
InChIKeyWZMQTDGNPVJVIE-UHFFFAOYSA-N
XLogP6.59
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.30
LogP ≤ 56.59
H-Bond Donors ≤ 51
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 6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one (CID 169001978) is 6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one is Nc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(C(F)(F)F)cc2)C3=O)c(Cl)c1.
What is the InChIKey of 6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is WZMQTDGNPVJVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N2O2/c24-19-10-16(29)11-20(25)21(19)32-17-5-6-18-14(9-17)7-8-30(22(18)31)12-13-1-3-15(4-2-13)23(26,27)28/h1-6,9-11H,7-8,12,29H2.
What are the key properties of 6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one?
6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 481.30 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 169001978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).