1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine

C18H17BrClF3N2 — CID 3708643

IUPAC1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFC(F)(F)c1ccc(Cl)c(C(c2ccc(Br)cc2)N2CCNCC2)c1
InChIInChI=1S/C18H17BrClF3N2/c19-14-4-1-12(2-5-14)17(25-9-7-24-8-10-25)15-11-13(18(21,22)23)3-6-16(15)20/h1-6,11,17,24H,7-10H2
InChIKeyPSUQCPJJCSMKTE-UHFFFAOYSA-N
MW433.70 g/mol
LogP5.12
Rot. Bonds3

About 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine

1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 3708643) has the molecular formula C18H17BrClF3N2 and a molecular weight of 433.70 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID3708643
Molecular FormulaC18H17BrClF3N2
Molecular Weight433.70 g/mol
Exact Mass432.02
IUPAC Name1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFC(F)(F)c1ccc(Cl)c(C(c2ccc(Br)cc2)N2CCNCC2)c1
InChIInChI=1S/C18H17BrClF3N2/c19-14-4-1-12(2-5-14)17(25-9-7-24-8-10-25)15-11-13(18(21,22)23)3-6-16(15)20/h1-6,11,17,24H,7-10H2
InChIKeyPSUQCPJJCSMKTE-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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine (CID 3708643) is 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine is FC(F)(F)c1ccc(Cl)c(C(c2ccc(Br)cc2)N2CCNCC2)c1.
What is the InChIKey of 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is PSUQCPJJCSMKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClF3N2/c19-14-4-1-12(2-5-14)17(25-9-7-24-8-10-25)15-11-13(18(21,22)23)3-6-16(15)20/h1-6,11,17,24H,7-10H2.
What are the key properties of 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine?
1-[(4-bromophenyl)-[2-chloro-5-(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-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 3708643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).