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

C13H15BrF3N3O — CID 66817813

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H15BrF3N3O/c1-19-4-6-20(7-5-19)12(21)18-9-2-3-11(14)10(8-9)13(15,16)17/h2-3,8H,4-7H2,1H3,(H,18,21)
InChIKeyCZIVBNXEPLVETP-UHFFFAOYSA-N
MW366.18 g/mol
LogP3.25
Rot. Bonds1

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

N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylpiperazine-1-carboxamide (PubChem CID 66817813) has the molecular formula C13H15BrF3N3O and a molecular weight of 366.18 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylpiperazine-1-carboxamide
PubChem CID66817813
Molecular FormulaC13H15BrF3N3O
Molecular Weight366.18 g/mol
Exact Mass365.04
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H15BrF3N3O/c1-19-4-6-20(7-5-19)12(21)18-9-2-3-11(14)10(8-9)13(15,16)17/h2-3,8H,4-7H2,1H3,(H,18,21)
InChIKeyCZIVBNXEPLVETP-UHFFFAOYSA-N
XLogP3.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylpiperazine-1-carboxamide (CID 66817813) is N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is CZIVBNXEPLVETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N3O/c1-19-4-6-20(7-5-19)12(21)18-9-2-3-11(14)10(8-9)13(15,16)17/h2-3,8H,4-7H2,1H3,(H,18,21).
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylpiperazine-1-carboxamide?
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 366.18 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 66817813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).