N'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride

C12H17BrClF3N2O — CID 120843682

IUPACN'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
SMILESCNCCN(C)Cc1ccc(OC(F)(F)F)c(Br)c1.Cl
InChIInChI=1S/C12H16BrF3N2O.ClH/c1-17-5-6-18(2)8-9-3-4-11(10(13)7-9)19-12(14,15)16;/h3-4,7,17H,5-6,8H2,1-2H3;1H
InChIKeyFBMXGNDGGUIHIV-UHFFFAOYSA-N
MW377.63 g/mol
LogP3.42
Rot. Bonds6

About N'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride

N'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride (PubChem CID 120843682) has the molecular formula C12H17BrClF3N2O and a molecular weight of 377.63 g/mol. Its IUPAC name is N'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
PubChem CID120843682
Molecular FormulaC12H17BrClF3N2O
Molecular Weight377.63 g/mol
Exact Mass376.02
IUPAC NameN'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
SMILESCNCCN(C)Cc1ccc(OC(F)(F)F)c(Br)c1.Cl
InChIInChI=1S/C12H16BrF3N2O.ClH/c1-17-5-6-18(2)8-9-3-4-11(10(13)7-9)19-12(14,15)16;/h3-4,7,17H,5-6,8H2,1-2H3;1H
InChIKeyFBMXGNDGGUIHIV-UHFFFAOYSA-N
XLogP3.42
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.63
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
N'-[(3-methoxy-4-methylphenyl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
CID 120843594
2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 107342451
N'-[(3-chloro-4-methylphenyl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
CID 120843633
3-[3-bromo-4-(trifluoromethoxy)phenyl]propanal
CID 134621760
N'-[(3,5-dibromophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 107972041
N'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 81436013
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
CID 107336752
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol
CID 115224072
2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128411
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342163

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride (CID 120843682) is N'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride is CNCCN(C)Cc1ccc(OC(F)(F)F)c(Br)c1.Cl.
What is the InChIKey of N'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride?
The InChIKey is FBMXGNDGGUIHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2O.ClH/c1-17-5-6-18(2)8-9-3-4-11(10(13)7-9)19-12(14,15)16;/h3-4,7,17H,5-6,8H2,1-2H3;1H.
What are the key properties of N'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride?
N'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride has a molecular weight of 377.63 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 120843682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).