2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide

C17H16BrF3N2O2 — CID 139940385

IUPAC2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide
SMILESBr.[H]/N=C1/c2ccc(OC(F)(F)F)cc2CN1Cc1cccc(OC)c1
InChIInChI=1S/C17H15F3N2O2.BrH/c1-23-13-4-2-3-11(7-13)9-22-10-12-8-14(24-17(18,19)20)5-6-15(12)16(22)21;/h2-8,21H,9-10H2,1H3;1H/b21-16-;
InChIKeyYREBWATZPFITKG-PLMZOXRSSA-N
MW417.23 g/mol
LogP4.51
Rot. Bonds4

About 2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide

2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide (PubChem CID 139940385) has the molecular formula C17H16BrF3N2O2 and a molecular weight of 417.23 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide
PubChem CID139940385
Molecular FormulaC17H16BrF3N2O2
Molecular Weight417.23 g/mol
Exact Mass416.03
IUPAC Name2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide
SMILESBr.[H]/N=C1/c2ccc(OC(F)(F)F)cc2CN1Cc1cccc(OC)c1
InChIInChI=1S/C17H15F3N2O2.BrH/c1-23-13-4-2-3-11(7-13)9-22-10-12-8-14(24-17(18,19)20)5-6-15(12)16(22)21;/h2-8,21H,9-10H2,1H3;1H/b21-16-;
InChIKeyYREBWATZPFITKG-PLMZOXRSSA-N
XLogP4.51
TPSA45.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.23
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 75368633
5,6-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-imine;hydrobromide
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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide (CID 139940385) is 2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide is Br.[H]/N=C1/c2ccc(OC(F)(F)F)cc2CN1Cc1cccc(OC)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide?
The InChIKey is YREBWATZPFITKG-PLMZOXRSSA-N. The full InChI is InChI=1S/C17H15F3N2O2.BrH/c1-23-13-4-2-3-11(7-13)9-22-10-12-8-14(24-17(18,19)20)5-6-15(12)16(22)21;/h2-8,21H,9-10H2,1H3;1H/b21-16-;.
What are the key properties of 2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide?
2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide has a molecular weight of 417.23 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide is sourced from PubChem (CID 139940385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).