5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine

C13H13F3N2O — CID 106538495

IUPAC5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine
SMILESCOc1cccc2c(NCCC(F)(F)F)nccc12
InChIInChI=1S/C13H13F3N2O/c1-19-11-4-2-3-10-9(11)5-7-17-12(10)18-8-6-13(14,15)16/h2-5,7H,6,8H2,1H3,(H,17,18)
InChIKeyPSYAVPCTHCAVCI-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.61
Rot. Bonds4

About 5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine

5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine (PubChem CID 106538495) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine.

Molecular Properties

Compound Name5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine
PubChem CID106538495
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine
SMILESCOc1cccc2c(NCCC(F)(F)F)nccc12
InChIInChI=1S/C13H13F3N2O/c1-19-11-4-2-3-10-9(11)5-7-17-12(10)18-8-6-13(14,15)16/h2-5,7H,6,8H2,1H3,(H,17,18)
InChIKeyPSYAVPCTHCAVCI-UHFFFAOYSA-N
XLogP3.61
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine?
The IUPAC name of 5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine (CID 106538495) is 5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine.
What is the SMILES notation for 5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine?
The canonical SMILES for 5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine is COc1cccc2c(NCCC(F)(F)F)nccc12.
What is the InChIKey of 5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine?
The InChIKey is PSYAVPCTHCAVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-19-11-4-2-3-10-9(11)5-7-17-12(10)18-8-6-13(14,15)16/h2-5,7H,6,8H2,1H3,(H,17,18).
What are the key properties of 5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine?
5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine has a molecular weight of 270.25 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine is sourced from PubChem (CID 106538495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).