1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine

C12H14BrF3N2S — CID 143634323

IUPAC1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine
SMILESFC(F)(F)c1cc(CBr)cc(SN2CCNCC2)c1
InChIInChI=1S/C12H14BrF3N2S/c13-8-9-5-10(12(14,15)16)7-11(6-9)19-18-3-1-17-2-4-18/h5-7,17H,1-4,8H2
InChIKeyDEMZYJQMCJMTBI-UHFFFAOYSA-N
MW355.22 g/mol
LogP3.51
Rot. Bonds3

About 1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine

1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine (PubChem CID 143634323) has the molecular formula C12H14BrF3N2S and a molecular weight of 355.22 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine.

Molecular Properties

Compound Name1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine
PubChem CID143634323
Molecular FormulaC12H14BrF3N2S
Molecular Weight355.22 g/mol
Exact Mass354.00
IUPAC Name1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine
SMILESFC(F)(F)c1cc(CBr)cc(SN2CCNCC2)c1
InChIInChI=1S/C12H14BrF3N2S/c13-8-9-5-10(12(14,15)16)7-11(6-9)19-18-3-1-17-2-4-18/h5-7,17H,1-4,8H2
InChIKeyDEMZYJQMCJMTBI-UHFFFAOYSA-N
XLogP3.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide
CID 162568084
1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene
CID 3714672
[3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 87123270
(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
CID 95656913
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene;fluoroform
CID 156612938
1-[2-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enyl]piperazine
CID 117269449
1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine
CID 72985887
1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene
CID 67855980
1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride
CID 171181646
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
CID 171291584
[5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine
CID 145352730

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine?
The IUPAC name of 1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine (CID 143634323) is 1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine.
What is the SMILES notation for 1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine?
The canonical SMILES for 1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine is FC(F)(F)c1cc(CBr)cc(SN2CCNCC2)c1.
What is the InChIKey of 1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine?
The InChIKey is DEMZYJQMCJMTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2S/c13-8-9-5-10(12(14,15)16)7-11(6-9)19-18-3-1-17-2-4-18/h5-7,17H,1-4,8H2.
What are the key properties of 1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine?
1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine has a molecular weight of 355.22 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine is sourced from PubChem (CID 143634323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).