N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine

C12H16BrF3N2 — CID 115511456

IUPACN-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H16BrF3N2/c1-18(2)7-3-6-17-11-5-4-9(8-10(11)13)12(14,15)16/h4-5,8,17H,3,6-7H2,1-2H3
InChIKeyKFKHKTTUKJOKRY-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.83
Rot. Bonds5

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

N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 115511456) has the molecular formula C12H16BrF3N2 and a molecular weight of 325.17 g/mol. Its IUPAC name is N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID115511456
Molecular FormulaC12H16BrF3N2
Molecular Weight325.17 g/mol
Exact Mass324.04
IUPAC NameN-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H16BrF3N2/c1-18(2)7-3-6-17-11-5-4-9(8-10(11)13)12(14,15)16/h4-5,8,17H,3,6-7H2,1-2H3
InChIKeyKFKHKTTUKJOKRY-UHFFFAOYSA-N
XLogP3.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine 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

N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 115511638
2-bromo-4-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 115520630
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 115511431
N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 62648258
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline
CID 106214514
N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine
CID 106155250
2-bromo-N-(2-cyclopropylethyl)-4-(trifluoromethyl)aniline
CID 113325985
2-bromo-N-prop-2-enyl-4-(trifluoromethyl)aniline
CID 115511646
3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid
CID 82800454
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 54935518

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine (CID 115511456) is N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is KFKHKTTUKJOKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2/c1-18(2)7-3-6-17-11-5-4-9(8-10(11)13)12(14,15)16/h4-5,8,17H,3,6-7H2,1-2H3.
What are the key properties of N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 325.17 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 115511456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).