1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine

C18H17BrClF3N2 — CID 3830015

IUPAC1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFC(F)(F)c1cc(C(c2cccc(Br)c2)N2CCNCC2)ccc1Cl
InChIInChI=1S/C18H17BrClF3N2/c19-14-3-1-2-12(10-14)17(25-8-6-24-7-9-25)13-4-5-16(20)15(11-13)18(21,22)23/h1-5,10-11,17,24H,6-9H2
InChIKeyQWTIEJSJYIIOMQ-UHFFFAOYSA-N
MW433.70 g/mol
LogP5.12
Rot. Bonds3

About 1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine

1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 3830015) has the molecular formula C18H17BrClF3N2 and a molecular weight of 433.70 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID3830015
Molecular FormulaC18H17BrClF3N2
Molecular Weight433.70 g/mol
Exact Mass432.02
IUPAC Name1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFC(F)(F)c1cc(C(c2cccc(Br)c2)N2CCNCC2)ccc1Cl
InChIInChI=1S/C18H17BrClF3N2/c19-14-3-1-2-12(10-14)17(25-8-6-24-7-9-25)13-4-5-16(20)15(11-13)18(21,22)23/h1-5,10-11,17,24H,6-9H2
InChIKeyQWTIEJSJYIIOMQ-UHFFFAOYSA-N
XLogP5.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.70
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-chloro-3-(trifluoromethyl)phenyl]-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 4258911
1-[bis(3-bromophenyl)methyl]piperazine
CID 3761882
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3259924
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 4295254
1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane
CID 3747957
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165445
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine
CID 171165458
1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4585149
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3508845
1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine
CID 3592490
1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285937
1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane
CID 3457794

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine (CID 3830015) is 1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine is FC(F)(F)c1cc(C(c2cccc(Br)c2)N2CCNCC2)ccc1Cl.
What is the InChIKey of 1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is QWTIEJSJYIIOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClF3N2/c19-14-3-1-2-12(10-14)17(25-8-6-24-7-9-25)13-4-5-16(20)15(11-13)18(21,22)23/h1-5,10-11,17,24H,6-9H2.
What are the key properties of 1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine?
1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 433.70 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 3830015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).