2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline

C14H19BrF3N3 — CID 115511896

IUPAC2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline
SMILESCN(CCN1CCNCC1)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H19BrF3N3/c1-20(8-9-21-6-4-19-5-7-21)13-3-2-11(10-12(13)15)14(16,17)18/h2-3,10,19H,4-9H2,1H3
InChIKeyUOQWXDFTRZTXOE-UHFFFAOYSA-N
MW366.23 g/mol
LogP2.81
Rot. Bonds4

About 2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline

2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline (PubChem CID 115511896) has the molecular formula C14H19BrF3N3 and a molecular weight of 366.23 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline
PubChem CID115511896
Molecular FormulaC14H19BrF3N3
Molecular Weight366.23 g/mol
Exact Mass365.07
IUPAC Name2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline
SMILESCN(CCN1CCNCC1)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H19BrF3N3/c1-20(8-9-21-6-4-19-5-7-21)13-3-2-11(10-12(13)15)14(16,17)18/h2-3,10,19H,4-9H2,1H3
InChIKeyUOQWXDFTRZTXOE-UHFFFAOYSA-N
XLogP2.81
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N,4-dimethyl-N-(2-piperazin-1-ylethyl)aniline
CID 117029360
N-methyl-2-piperazin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 63267585
1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol
CID 55163814
N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine
CID 107174118
N,N-dimethyl-1-[2-(piperazin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methanamine
CID 142156536
1-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)pyridin-2-one
CID 63280381
1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine
CID 115511932
N-methyl-2-methylsulfonyl-N-(2-piperazin-1-ylethyl)aniline
CID 63266177
N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline
CID 115511992
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
N-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-2-piperazin-1-ylethanamine
CID 66158239
3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline
CID 115230323

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline (CID 115511896) is 2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline is CN(CCN1CCNCC1)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline?
The InChIKey is UOQWXDFTRZTXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3N3/c1-20(8-9-21-6-4-19-5-7-21)13-3-2-11(10-12(13)15)14(16,17)18/h2-3,10,19H,4-9H2,1H3.
What are the key properties of 2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline?
2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline has a molecular weight of 366.23 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115511896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).