4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine

C18H12F2N2 — CID 137366949

IUPAC4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine
SMILESCNc1ncc(C#Cc2c(F)cccc2F)c2ccccc12
InChIInChI=1S/C18H12F2N2/c1-21-18-14-6-3-2-5-13(14)12(11-22-18)9-10-15-16(19)7-4-8-17(15)20/h2-8,11H,1H3,(H,21,22)
InChIKeyDNIUOHYRNWXVOD-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.95
Rot. Bonds1

About 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine

4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine (PubChem CID 137366949) has the molecular formula C18H12F2N2 and a molecular weight of 294.30 g/mol. Its IUPAC name is 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine.

Molecular Properties

Compound Name4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine
PubChem CID137366949
Molecular FormulaC18H12F2N2
Molecular Weight294.30 g/mol
Exact Mass294.10
IUPAC Name4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine
SMILESCNc1ncc(C#Cc2c(F)cccc2F)c2ccccc12
InChIInChI=1S/C18H12F2N2/c1-21-18-14-6-3-2-5-13(14)12(11-22-18)9-10-15-16(19)7-4-8-17(15)20/h2-8,11H,1H3,(H,21,22)
InChIKeyDNIUOHYRNWXVOD-UHFFFAOYSA-N
XLogP3.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine?
The IUPAC name of 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine (CID 137366949) is 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine.
What is the SMILES notation for 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine?
The canonical SMILES for 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine is CNc1ncc(C#Cc2c(F)cccc2F)c2ccccc12.
What is the InChIKey of 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine?
The InChIKey is DNIUOHYRNWXVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2/c1-21-18-14-6-3-2-5-13(14)12(11-22-18)9-10-15-16(19)7-4-8-17(15)20/h2-8,11H,1H3,(H,21,22).
What are the key properties of 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine?
4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine has a molecular weight of 294.30 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-difluorophenyl)ethynyl]-N-methylisoquinolin-1-amine is sourced from PubChem (CID 137366949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).