2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine

C13H18BrF3N2O — CID 107342451

IUPAC2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCC(CN(C)C)NCc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H18BrF3N2O/c1-9(8-19(2)3)18-7-10-4-5-12(11(14)6-10)20-13(15,16)17/h4-6,9,18H,7-8H2,1-3H3
InChIKeyCOGONJVKVXRENU-UHFFFAOYSA-N
MW355.20 g/mol
LogP3.39
Rot. Bonds6

About 2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine

2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 107342451) has the molecular formula C13H18BrF3N2O and a molecular weight of 355.20 g/mol. Its IUPAC name is 2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID107342451
Molecular FormulaC13H18BrF3N2O
Molecular Weight355.20 g/mol
Exact Mass354.06
IUPAC Name2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCC(CN(C)C)NCc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H18BrF3N2O/c1-9(8-19(2)3)18-7-10-4-5-12(11(14)6-10)20-13(15,16)17/h4-6,9,18H,7-8H2,1-3H3
InChIKeyCOGONJVKVXRENU-UHFFFAOYSA-N
XLogP3.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine with MolForge

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Related Compounds

2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
(1R)-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-thiophen-2-ylethanamine
CID 107342430
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine
CID 107342509
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide
CID 107342252
1-N,1-N-dimethyl-2-N-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,2-diamine
CID 82945948
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylcyclopentan-1-amine
CID 107342298
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine
CID 107342475
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
CID 107342323
2-N-[(4-methoxy-3-methylphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945293
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342163
2-N-[(3,4-dimethylphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945359

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine (CID 107342451) is 2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine is CC(CN(C)C)NCc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is COGONJVKVXRENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N2O/c1-9(8-19(2)3)18-7-10-4-5-12(11(14)6-10)20-13(15,16)17/h4-6,9,18H,7-8H2,1-3H3.
What are the key properties of 2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 355.20 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 107342451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).