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

C18H18BrF3N2 — CID 4005363

IUPAC1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFC(F)(F)c1ccc(C(c2ccccc2Br)N2CCNCC2)cc1
InChIInChI=1S/C18H18BrF3N2/c19-16-4-2-1-3-15(16)17(24-11-9-23-10-12-24)13-5-7-14(8-6-13)18(20,21)22/h1-8,17,23H,9-12H2
InChIKeyNDXQATVRUIKMBB-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.46
Rot. Bonds3

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

1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 4005363) has the molecular formula C18H18BrF3N2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID4005363
Molecular FormulaC18H18BrF3N2
Molecular Weight399.25 g/mol
Exact Mass398.06
IUPAC Name1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFC(F)(F)c1ccc(C(c2ccccc2Br)N2CCNCC2)cc1
InChIInChI=1S/C18H18BrF3N2/c19-16-4-2-1-3-15(16)17(24-11-9-23-10-12-24)13-5-7-14(8-6-13)18(20,21)22/h1-8,17,23H,9-12H2
InChIKeyNDXQATVRUIKMBB-UHFFFAOYSA-N
XLogP4.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine (CID 4005363) is 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine is FC(F)(F)c1ccc(C(c2ccccc2Br)N2CCNCC2)cc1.
What is the InChIKey of 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is NDXQATVRUIKMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N2/c19-16-4-2-1-3-15(16)17(24-11-9-23-10-12-24)13-5-7-14(8-6-13)18(20,21)22/h1-8,17,23H,9-12H2.
What are the key properties of 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine?
1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 399.25 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 4005363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).