N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine

C20H21BrClF3N2 — CID 145271667

IUPACN-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1cc(/C=C/c2ccc(Cl)cc2Br)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21BrClF3N2/c1-27(2)8-7-26-13-15-9-14(10-17(11-15)20(23,24)25)3-4-16-5-6-18(22)12-19(16)21/h3-6,9-12,26H,7-8,13H2,1-2H3/b4-3+
InChIKeyAUPQIVUMEFAEAD-ONEGZZNKSA-N
MW461.75 g/mol
LogP5.94
Rot. Bonds7

About N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine

N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145271667) has the molecular formula C20H21BrClF3N2 and a molecular weight of 461.75 g/mol. Its IUPAC name is N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID145271667
Molecular FormulaC20H21BrClF3N2
Molecular Weight461.75 g/mol
Exact Mass460.05
IUPAC NameN-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1cc(/C=C/c2ccc(Cl)cc2Br)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21BrClF3N2/c1-27(2)8-7-26-13-15-9-14(10-17(11-15)20(23,24)25)3-4-16-5-6-18(22)12-19(16)21/h3-6,9-12,26H,7-8,13H2,1-2H3/b4-3+
InChIKeyAUPQIVUMEFAEAD-ONEGZZNKSA-N
XLogP5.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.75
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]pentane-1,5-diamine
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1-(2-Bromo-5-trifluoromethyl-benzyl)-3-(4-chloro-benzyl)-1-ethyl-urea
CID 66607220
1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine
CID 142934380
1-[(2-Bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine
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1-[(4-Bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3661544
1-[(4-Bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 3708643
1-[(4-Bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3729308
1-[(3-Bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 3732223
1-[(3-Bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3791027
1-[(3-Bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3830015
1-[(2-Bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3849220
1-[(3-Bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4252408

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 145271667) is N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCc1cc(/C=C/c2ccc(Cl)cc2Br)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is AUPQIVUMEFAEAD-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H21BrClF3N2/c1-27(2)8-7-26-13-15-9-14(10-17(11-15)20(23,24)25)3-4-16-5-6-18(22)12-19(16)21/h3-6,9-12,26H,7-8,13H2,1-2H3/b4-3+.
What are the key properties of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?
N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 461.75 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145271667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).