2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine

C10H9F3N2 — CID 702588

IUPAC2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine
SMILES[H]/N=C1/c2ccccc2CN1CC(F)(F)F
InChIInChI=1S/C10H9F3N2/c11-10(12,13)6-15-5-7-3-1-2-4-8(7)9(15)14/h1-4,14H,5-6H2/b14-9-
InChIKeyBHIQCXQPCCFARJ-ZROIWOOFSA-N
MW214.19 g/mol
LogP2.39
Rot. Bonds1

About 2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine

2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine (PubChem CID 702588) has the molecular formula C10H9F3N2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine
PubChem CID702588
Molecular FormulaC10H9F3N2
Molecular Weight214.19 g/mol
Exact Mass214.07
IUPAC Name2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine
SMILES[H]/N=C1/c2ccccc2CN1CC(F)(F)F
InChIInChI=1S/C10H9F3N2/c11-10(12,13)6-15-5-7-3-1-2-4-8(7)9(15)14/h1-4,14H,5-6H2/b14-9-
InChIKeyBHIQCXQPCCFARJ-ZROIWOOFSA-N
XLogP2.39
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.39
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 2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine (CID 702588) is 2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine is [H]/N=C1/c2ccccc2CN1CC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine?
The InChIKey is BHIQCXQPCCFARJ-ZROIWOOFSA-N. The full InChI is InChI=1S/C10H9F3N2/c11-10(12,13)6-15-5-7-3-1-2-4-8(7)9(15)14/h1-4,14H,5-6H2/b14-9-.
What are the key properties of 2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine?
2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine has a molecular weight of 214.19 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine is sourced from PubChem (CID 702588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).