1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone

C14H16BrF3N2O — CID 82954763

IUPAC1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H16BrF3N2O/c1-10(21)12-3-2-11(15)8-13(12)20-6-4-19(5-7-20)9-14(16,17)18/h2-3,8H,4-7,9H2,1H3
InChIKeyGVDJTYHEIXPHSA-UHFFFAOYSA-N
MW365.19 g/mol
LogP3.34
Rot. Bonds3

About 1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone

1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 82954763) has the molecular formula C14H16BrF3N2O and a molecular weight of 365.19 g/mol. Its IUPAC name is 1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone
PubChem CID82954763
Molecular FormulaC14H16BrF3N2O
Molecular Weight365.19 g/mol
Exact Mass364.04
IUPAC Name1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H16BrF3N2O/c1-10(21)12-3-2-11(15)8-13(12)20-6-4-19(5-7-20)9-14(16,17)18/h2-3,8H,4-7,9H2,1H3
InChIKeyGVDJTYHEIXPHSA-UHFFFAOYSA-N
XLogP3.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzoic acid
CID 62970275
1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone
CID 104528796
5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 62969105
1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone
CID 82966964
1-(4-bromophenyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 67513524
1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone
CID 82954204
1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone
CID 114410216
1-[4-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]ethanone
CID 82956334
1-[4-bromo-2-(3,3-dimethylpiperidin-1-yl)phenyl]ethanone
CID 82967138
1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone
CID 82966587
1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
CID 114490048
4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 114902704

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone (CID 82954763) is 1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(Br)cc1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is GVDJTYHEIXPHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O/c1-10(21)12-3-2-11(15)8-13(12)20-6-4-19(5-7-20)9-14(16,17)18/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone?
1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 365.19 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 82954763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).