5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one

C19H18F4N2O2 — CID 154877118

IUPAC5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOC(F)(F)C(F)(F)c1ccc(CNc2cccc3c2CCNC3=O)cc1
InChIInChI=1S/C19H18F4N2O2/c1-27-19(22,23)18(20,21)13-7-5-12(6-8-13)11-25-16-4-2-3-15-14(16)9-10-24-17(15)26/h2-8,25H,9-11H2,1H3,(H,24,26)
InChIKeyRGXQBMGDJJIHCJ-UHFFFAOYSA-N
MW382.36 g/mol
LogP3.92
Rot. Bonds6

About 5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one

5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 154877118) has the molecular formula C19H18F4N2O2 and a molecular weight of 382.36 g/mol. Its IUPAC name is 5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID154877118
Molecular FormulaC19H18F4N2O2
Molecular Weight382.36 g/mol
Exact Mass382.13
IUPAC Name5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOC(F)(F)C(F)(F)c1ccc(CNc2cccc3c2CCNC3=O)cc1
InChIInChI=1S/C19H18F4N2O2/c1-27-19(22,23)18(20,21)13-7-5-12(6-8-13)11-25-16-4-2-3-15-14(16)9-10-24-17(15)26/h2-8,25H,9-11H2,1H3,(H,24,26)
InChIKeyRGXQBMGDJJIHCJ-UHFFFAOYSA-N
XLogP3.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one (CID 154877118) is 5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one is COC(F)(F)C(F)(F)c1ccc(CNc2cccc3c2CCNC3=O)cc1.
What is the InChIKey of 5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is RGXQBMGDJJIHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O2/c1-27-19(22,23)18(20,21)13-7-5-12(6-8-13)11-25-16-4-2-3-15-14(16)9-10-24-17(15)26/h2-8,25H,9-11H2,1H3,(H,24,26).
What are the key properties of 5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 382.36 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 154877118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).