2-[4-bromo-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine

C15H10BrF3N2 — CID 60648787

IUPAC2-[4-bromo-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H10BrF3N2/c16-13-6-5-10(7-12(13)15(17,18)19)21-8-9-3-1-2-4-11(9)14(21)20/h1-7,20H,8H2/b20-14+
InChIKeyJCCGEKWPVXFTJH-XSFVSMFZSA-N
MW355.16 g/mol
LogP4.81
Rot. Bonds1

About 2-[4-bromo-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine

2-[4-bromo-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine (PubChem CID 60648787) has the molecular formula C15H10BrF3N2 and a molecular weight of 355.16 g/mol. Its IUPAC name is 2-[4-bromo-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-[4-bromo-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine
PubChem CID60648787
Molecular FormulaC15H10BrF3N2
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name2-[4-bromo-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H10BrF3N2/c16-13-6-5-10(7-12(13)15(17,18)19)21-8-9-3-1-2-4-11(9)14(21)20/h1-7,20H,8H2/b20-14+
InChIKeyJCCGEKWPVXFTJH-XSFVSMFZSA-N
XLogP4.81
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 54.81
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-[4-bromo-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine?
The IUPAC name of 2-[4-bromo-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine (CID 60648787) is 2-[4-bromo-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine.
What is the SMILES notation for 2-[4-bromo-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine?
The canonical SMILES for 2-[4-bromo-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine is [H]/N=C1\c2ccccc2CN1c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-bromo-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine?
The InChIKey is JCCGEKWPVXFTJH-XSFVSMFZSA-N. The full InChI is InChI=1S/C15H10BrF3N2/c16-13-6-5-10(7-12(13)15(17,18)19)21-8-9-3-1-2-4-11(9)14(21)20/h1-7,20H,8H2/b20-14+.
What are the key properties of 2-[4-bromo-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine?
2-[4-bromo-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine has a molecular weight of 355.16 g/mol, XLogP of 4.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine is sourced from PubChem (CID 60648787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).