N-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine

C15H7F5N2 — CID 137471576

IUPACN-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine
SMILESFc1c(F)c(F)c(Nc2cc3ccccc3cn2)c(F)c1F
InChIInChI=1S/C15H7F5N2/c16-10-11(17)13(19)15(14(20)12(10)18)22-9-5-7-3-1-2-4-8(7)6-21-9/h1-6H,(H,21,22)
InChIKeyFRXSCZYAEYLHNY-UHFFFAOYSA-N
MW310.23 g/mol
LogP4.67
Rot. Bonds2

About N-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine

N-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine (PubChem CID 137471576) has the molecular formula C15H7F5N2 and a molecular weight of 310.23 g/mol. Its IUPAC name is N-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine
PubChem CID137471576
Molecular FormulaC15H7F5N2
Molecular Weight310.23 g/mol
Exact Mass310.05
IUPAC NameN-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine
SMILESFc1c(F)c(F)c(Nc2cc3ccccc3cn2)c(F)c1F
InChIInChI=1S/C15H7F5N2/c16-10-11(17)13(19)15(14(20)12(10)18)22-9-5-7-3-1-2-4-8(7)6-21-9/h1-6H,(H,21,22)
InChIKeyFRXSCZYAEYLHNY-UHFFFAOYSA-N
XLogP4.67
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine?
The IUPAC name of N-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine (CID 137471576) is N-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine.
What is the SMILES notation for N-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine?
The canonical SMILES for N-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine is Fc1c(F)c(F)c(Nc2cc3ccccc3cn2)c(F)c1F.
What is the InChIKey of N-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine?
The InChIKey is FRXSCZYAEYLHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F5N2/c16-10-11(17)13(19)15(14(20)12(10)18)22-9-5-7-3-1-2-4-8(7)6-21-9/h1-6H,(H,21,22).
What are the key properties of N-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine?
N-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine has a molecular weight of 310.23 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine is sourced from PubChem (CID 137471576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).