[4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

C14H16BrF3N2O — CID 107333137

IUPAC[4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Br)cc2C(F)(F)F)CC(C)N1
InChIInChI=1S/C14H16BrF3N2O/c1-8-6-20(7-9(2)19-8)13(21)11-4-3-10(15)5-12(11)14(16,17)18/h3-5,8-9,19H,6-7H2,1-2H3
InChIKeyIFPLKLPUKGDLGP-UHFFFAOYSA-N
MW365.19 g/mol
LogP3.29
Rot. Bonds1

About [4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

[4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 107333137) has the molecular formula C14H16BrF3N2O and a molecular weight of 365.19 g/mol. Its IUPAC name is [4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
PubChem CID107333137
Molecular FormulaC14H16BrF3N2O
Molecular Weight365.19 g/mol
Exact Mass364.04
IUPAC Name[4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Br)cc2C(F)(F)F)CC(C)N1
InChIInChI=1S/C14H16BrF3N2O/c1-8-6-20(7-9(2)19-8)13(21)11-4-3-10(15)5-12(11)14(16,17)18/h3-5,8-9,19H,6-7H2,1-2H3
InChIKeyIFPLKLPUKGDLGP-UHFFFAOYSA-N
XLogP3.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 107333137) is [4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(Br)cc2C(F)(F)F)CC(C)N1.
What is the InChIKey of [4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is IFPLKLPUKGDLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O/c1-8-6-20(7-9(2)19-8)13(21)11-4-3-10(15)5-12(11)14(16,17)18/h3-5,8-9,19H,6-7H2,1-2H3.
What are the key properties of [4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
[4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 365.19 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 107333137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).