1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine

C13H16BrF3N2 — CID 115511932

IUPAC1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine
SMILESCC1(C)CNCCN1c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H16BrF3N2/c1-12(2)8-18-5-6-19(12)11-4-3-9(7-10(11)14)13(15,16)17/h3-4,7,18H,5-6,8H2,1-2H3
InChIKeyGNDCQZSNBXLYFC-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.66
Rot. Bonds1

About 1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine

1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine (PubChem CID 115511932) has the molecular formula C13H16BrF3N2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine.

Molecular Properties

Compound Name1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine
PubChem CID115511932
Molecular FormulaC13H16BrF3N2
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC Name1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine
SMILESCC1(C)CNCCN1c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H16BrF3N2/c1-12(2)8-18-5-6-19(12)11-4-3-9(7-10(11)14)13(15,16)17/h3-4,7,18H,5-6,8H2,1-2H3
InChIKeyGNDCQZSNBXLYFC-UHFFFAOYSA-N
XLogP3.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine?
The IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine (CID 115511932) is 1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine.
What is the SMILES notation for 1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine?
The canonical SMILES for 1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine is CC1(C)CNCCN1c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine?
The InChIKey is GNDCQZSNBXLYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2/c1-12(2)8-18-5-6-19(12)11-4-3-9(7-10(11)14)13(15,16)17/h3-4,7,18H,5-6,8H2,1-2H3.
What are the key properties of 1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine?
1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine has a molecular weight of 337.18 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine is sourced from PubChem (CID 115511932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).