5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide

C16H12BrCl2F3N2O — CID 22616311

IUPAC5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide
SMILESBr.[H]/N=C1/c2cc(Cl)c(Cl)cc2CN1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H11Cl2F3N2O.BrH/c17-12-5-10-8-23(15(22)11(10)6-13(12)18)7-9-3-1-2-4-14(9)24-16(19,20)21;/h1-6,22H,7-8H2;1H/b22-15-;
InChIKeyDTTSHWNVZFLXIY-YNYSCKANSA-N
MW456.09 g/mol
LogP5.81
Rot. Bonds3

About 5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide

5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide (PubChem CID 22616311) has the molecular formula C16H12BrCl2F3N2O and a molecular weight of 456.09 g/mol. Its IUPAC name is 5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide.

Molecular Properties

Compound Name5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide
PubChem CID22616311
Molecular FormulaC16H12BrCl2F3N2O
Molecular Weight456.09 g/mol
Exact Mass453.95
IUPAC Name5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide
SMILESBr.[H]/N=C1/c2cc(Cl)c(Cl)cc2CN1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H11Cl2F3N2O.BrH/c17-12-5-10-8-23(15(22)11(10)6-13(12)18)7-9-3-1-2-4-14(9)24-16(19,20)21;/h1-6,22H,7-8H2;1H/b22-15-;
InChIKeyDTTSHWNVZFLXIY-YNYSCKANSA-N
XLogP5.81
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.09
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide?
The IUPAC name of 5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide (CID 22616311) is 5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide.
What is the SMILES notation for 5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide?
The canonical SMILES for 5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide is Br.[H]/N=C1/c2cc(Cl)c(Cl)cc2CN1Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide?
The InChIKey is DTTSHWNVZFLXIY-YNYSCKANSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O.BrH/c17-12-5-10-8-23(15(22)11(10)6-13(12)18)7-9-3-1-2-4-14(9)24-16(19,20)21;/h1-6,22H,7-8H2;1H/b22-15-;.
What are the key properties of 5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide?
5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide has a molecular weight of 456.09 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide is sourced from PubChem (CID 22616311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).