3-bromo-N'-[2-(dimethylamino)ethyl]-N-(2,6-dimethylphenyl)-5-(trifluoromethyl)benzenecarboximidamide

C20H23BrF3N3 — CID 145099383

IUPAC3-bromo-N'-[2-(dimethylamino)ethyl]-N-(2,6-dimethylphenyl)-5-(trifluoromethyl)benzenecarboximidamide
SMILESCc1cccc(C)c1N/C(=N/CCN(C)C)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23BrF3N3/c1-13-6-5-7-14(2)18(13)26-19(25-8-9-27(3)4)15-10-16(20(22,23)24)12-17(21)11-15/h5-7,10-12H,8-9H2,1-4H3,(H,25,26)
InChIKeyJZEJROYXLWWHEY-UHFFFAOYSA-N
MW442.32 g/mol
LogP5.51
Rot. Bonds5

About 3-bromo-N'-[2-(dimethylamino)ethyl]-N-(2,6-dimethylphenyl)-5-(trifluoromethyl)benzenecarboximidamide

3-bromo-N'-[2-(dimethylamino)ethyl]-N-(2,6-dimethylphenyl)-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 145099383) has the molecular formula C20H23BrF3N3 and a molecular weight of 442.32 g/mol. Its IUPAC name is 3-bromo-N'-[2-(dimethylamino)ethyl]-N-(2,6-dimethylphenyl)-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-N'-[2-(dimethylamino)ethyl]-N-(2,6-dimethylphenyl)-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID145099383
Molecular FormulaC20H23BrF3N3
Molecular Weight442.32 g/mol
Exact Mass441.10
IUPAC Name3-bromo-N'-[2-(dimethylamino)ethyl]-N-(2,6-dimethylphenyl)-5-(trifluoromethyl)benzenecarboximidamide
SMILESCc1cccc(C)c1N/C(=N/CCN(C)C)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23BrF3N3/c1-13-6-5-7-14(2)18(13)26-19(25-8-9-27(3)4)15-10-16(20(22,23)24)12-17(21)11-15/h5-7,10-12H,8-9H2,1-4H3,(H,25,26)
InChIKeyJZEJROYXLWWHEY-UHFFFAOYSA-N
XLogP5.51
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-[2-(dimethylamino)ethyl]-N-(2,6-dimethylphenyl)-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 3-bromo-N'-[2-(dimethylamino)ethyl]-N-(2,6-dimethylphenyl)-5-(trifluoromethyl)benzenecarboximidamide (CID 145099383) is 3-bromo-N'-[2-(dimethylamino)ethyl]-N-(2,6-dimethylphenyl)-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-N'-[2-(dimethylamino)ethyl]-N-(2,6-dimethylphenyl)-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 3-bromo-N'-[2-(dimethylamino)ethyl]-N-(2,6-dimethylphenyl)-5-(trifluoromethyl)benzenecarboximidamide is Cc1cccc(C)c1N/C(=N/CCN(C)C)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N'-[2-(dimethylamino)ethyl]-N-(2,6-dimethylphenyl)-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is JZEJROYXLWWHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrF3N3/c1-13-6-5-7-14(2)18(13)26-19(25-8-9-27(3)4)15-10-16(20(22,23)24)12-17(21)11-15/h5-7,10-12H,8-9H2,1-4H3,(H,25,26).
What are the key properties of 3-bromo-N'-[2-(dimethylamino)ethyl]-N-(2,6-dimethylphenyl)-5-(trifluoromethyl)benzenecarboximidamide?
3-bromo-N'-[2-(dimethylamino)ethyl]-N-(2,6-dimethylphenyl)-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 442.32 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-[2-(dimethylamino)ethyl]-N-(2,6-dimethylphenyl)-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 145099383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).