5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine

C14H15F3N2O2 — CID 106538614

IUPAC5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine
SMILESCOc1cccc2c(NCCOCC(F)(F)F)nccc12
InChIInChI=1S/C14H15F3N2O2/c1-20-12-4-2-3-11-10(12)5-6-18-13(11)19-7-8-21-9-14(15,16)17/h2-6H,7-9H2,1H3,(H,18,19)
InChIKeyNPVCOVWXWPIRDV-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.23
Rot. Bonds6

About 5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine

5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine (PubChem CID 106538614) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine.

Molecular Properties

Compound Name5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine
PubChem CID106538614
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine
SMILESCOc1cccc2c(NCCOCC(F)(F)F)nccc12
InChIInChI=1S/C14H15F3N2O2/c1-20-12-4-2-3-11-10(12)5-6-18-13(11)19-7-8-21-9-14(15,16)17/h2-6H,7-9H2,1H3,(H,18,19)
InChIKeyNPVCOVWXWPIRDV-UHFFFAOYSA-N
XLogP3.23
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine?
The IUPAC name of 5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine (CID 106538614) is 5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine.
What is the SMILES notation for 5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine?
The canonical SMILES for 5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine is COc1cccc2c(NCCOCC(F)(F)F)nccc12.
What is the InChIKey of 5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine?
The InChIKey is NPVCOVWXWPIRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-20-12-4-2-3-11-10(12)5-6-18-13(11)19-7-8-21-9-14(15,16)17/h2-6H,7-9H2,1H3,(H,18,19).
What are the key properties of 5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine?
5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine has a molecular weight of 300.28 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine is sourced from PubChem (CID 106538614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).