2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one

C10H16BrF3N2O — CID 114327524

IUPAC2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
SMILESCC(C)(Br)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H16BrF3N2O/c1-9(2,11)8(17)16-5-3-15(4-6-16)7-10(12,13)14/h3-7H2,1-2H3
InChIKeyMNTPBASZWKDTET-UHFFFAOYSA-N
MW317.15 g/mol
LogP1.87
Rot. Bonds2

About 2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one

2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one (PubChem CID 114327524) has the molecular formula C10H16BrF3N2O and a molecular weight of 317.15 g/mol. Its IUPAC name is 2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
PubChem CID114327524
Molecular FormulaC10H16BrF3N2O
Molecular Weight317.15 g/mol
Exact Mass316.04
IUPAC Name2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
SMILESCC(C)(Br)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H16BrF3N2O/c1-9(2,11)8(17)16-5-3-15(4-6-16)7-10(12,13)14/h3-7H2,1-2H3
InChIKeyMNTPBASZWKDTET-UHFFFAOYSA-N
XLogP1.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 45505225
1-[4-(2,2-Difluoropropyl)piperazin-1-yl]ethanone
CID 51357995
1-[4-(3,3-Difluoropropyl)piperazin-1-yl]ethanone
CID 51358000
2,2-Dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 71782702
1-[4-[2-(Dimethylamino)ethyl]piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one
CID 108095017
1-[4-(2,2-Difluoroethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 49070738
1-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]propan-1-one
CID 49718238
2-Methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 49718239
3,3,3-Trifluoro-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60731254
Ethanone, 2-bromo-2,2-difluoro-1-(4-methyl-1-piperazinyl)-
CID 89650357
1-[4-(3,3,3-Trifluoropropyl)piperazin-1-yl]propan-1-one
CID 123570266
2,2-Difluoro-1-(4-methylpiperazin-1-yl)propan-1-one
CID 124199734

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one (CID 114327524) is 2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one is CC(C)(Br)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one?
The InChIKey is MNTPBASZWKDTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrF3N2O/c1-9(2,11)8(17)16-5-3-15(4-6-16)7-10(12,13)14/h3-7H2,1-2H3.
What are the key properties of 2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one?
2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one has a molecular weight of 317.15 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 114327524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).