1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine

C12H14BrF3N2 — CID 64931337

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine
SMILESCC1CNCCN1c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H14BrF3N2/c1-8-7-17-4-5-18(8)9-2-3-11(13)10(6-9)12(14,15)16/h2-3,6,8,17H,4-5,7H2,1H3
InChIKeyJOKDGRDIGJNEHT-UHFFFAOYSA-N
MW323.16 g/mol
LogP3.27
Rot. Bonds1

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine

1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine (PubChem CID 64931337) has the molecular formula C12H14BrF3N2 and a molecular weight of 323.16 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine
PubChem CID64931337
Molecular FormulaC12H14BrF3N2
Molecular Weight323.16 g/mol
Exact Mass322.03
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine
SMILESCC1CNCCN1c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H14BrF3N2/c1-8-7-17-4-5-18(8)9-2-3-11(13)10(6-9)12(14,15)16/h2-3,6,8,17H,4-5,7H2,1H3
InChIKeyJOKDGRDIGJNEHT-UHFFFAOYSA-N
XLogP3.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine (CID 64931337) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine is CC1CNCCN1c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine?
The InChIKey is JOKDGRDIGJNEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2/c1-8-7-17-4-5-18(8)9-2-3-11(13)10(6-9)12(14,15)16/h2-3,6,8,17H,4-5,7H2,1H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine?
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine has a molecular weight of 323.16 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine is sourced from PubChem (CID 64931337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).