8-(trifluoromethyl)-8aH-isoquinolin-3-imine

C10H7F3N2 — CID 156594135

IUPAC8-(trifluoromethyl)-8aH-isoquinolin-3-imine
SMILES[H]/N=C1/C=C2C=CC=C(C(F)(F)F)C2C=N1
InChIInChI=1S/C10H7F3N2/c11-10(12,13)8-3-1-2-6-4-9(14)15-5-7(6)8/h1-5,7,14H/b14-9-
InChIKeyZEYKZPHMEKTLCU-ZROIWOOFSA-N
MW212.17 g/mol
LogP2.65
Rot. Bonds

About 8-(trifluoromethyl)-8aH-isoquinolin-3-imine

8-(trifluoromethyl)-8aH-isoquinolin-3-imine (PubChem CID 156594135) has the molecular formula C10H7F3N2 and a molecular weight of 212.17 g/mol. Its IUPAC name is 8-(trifluoromethyl)-8aH-isoquinolin-3-imine.

Molecular Properties

Compound Name8-(trifluoromethyl)-8aH-isoquinolin-3-imine
PubChem CID156594135
Molecular FormulaC10H7F3N2
Molecular Weight212.17 g/mol
Exact Mass212.06
IUPAC Name8-(trifluoromethyl)-8aH-isoquinolin-3-imine
SMILES[H]/N=C1/C=C2C=CC=C(C(F)(F)F)C2C=N1
InChIInChI=1S/C10H7F3N2/c11-10(12,13)8-3-1-2-6-4-9(14)15-5-7(6)8/h1-5,7,14H/b14-9-
InChIKeyZEYKZPHMEKTLCU-ZROIWOOFSA-N
XLogP2.65
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(trifluoromethyl)-8aH-isoquinolin-3-imine?
The IUPAC name of 8-(trifluoromethyl)-8aH-isoquinolin-3-imine (CID 156594135) is 8-(trifluoromethyl)-8aH-isoquinolin-3-imine.
What is the SMILES notation for 8-(trifluoromethyl)-8aH-isoquinolin-3-imine?
The canonical SMILES for 8-(trifluoromethyl)-8aH-isoquinolin-3-imine is [H]/N=C1/C=C2C=CC=C(C(F)(F)F)C2C=N1.
What is the InChIKey of 8-(trifluoromethyl)-8aH-isoquinolin-3-imine?
The InChIKey is ZEYKZPHMEKTLCU-ZROIWOOFSA-N. The full InChI is InChI=1S/C10H7F3N2/c11-10(12,13)8-3-1-2-6-4-9(14)15-5-7(6)8/h1-5,7,14H/b14-9-.
What are the key properties of 8-(trifluoromethyl)-8aH-isoquinolin-3-imine?
8-(trifluoromethyl)-8aH-isoquinolin-3-imine has a molecular weight of 212.17 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(trifluoromethyl)-8aH-isoquinolin-3-imine is sourced from PubChem (CID 156594135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).