1-[(5-bromothiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C16H16BrF3N2S — CID 1067984

IUPAC1-[(5-bromothiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1cccc(N2CCN(Cc3ccc(Br)s3)CC2)c1
InChIInChI=1S/C16H16BrF3N2S/c17-15-5-4-14(23-15)11-21-6-8-22(9-7-21)13-3-1-2-12(10-13)16(18,19)20/h1-5,10H,6-9,11H2
InChIKeySSUMNHSOPQTAIG-UHFFFAOYSA-N
MW405.28 g/mol
LogP4.85
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[(5-bromothiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 1067984) has the molecular formula C16H16BrF3N2S and a molecular weight of 405.28 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID1067984
Molecular FormulaC16H16BrF3N2S
Molecular Weight405.28 g/mol
Exact Mass404.02
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1cccc(N2CCN(Cc3ccc(Br)s3)CC2)c1
InChIInChI=1S/C16H16BrF3N2S/c17-15-5-4-14(23-15)11-21-6-8-22(9-7-21)13-3-1-2-12(10-13)16(18,19)20/h1-5,10H,6-9,11H2
InChIKeySSUMNHSOPQTAIG-UHFFFAOYSA-N
XLogP4.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 1067984) is 1-[(5-bromothiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine is FC(F)(F)c1cccc(N2CCN(Cc3ccc(Br)s3)CC2)c1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is SSUMNHSOPQTAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2S/c17-15-5-4-14(23-15)11-21-6-8-22(9-7-21)13-3-1-2-12(10-13)16(18,19)20/h1-5,10H,6-9,11H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[(5-bromothiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 405.28 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 1067984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).