[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate

C16H21F3N2O4S — CID 10949257

IUPAC[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)C(=O)N1CCN(c2ccccc2OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O4S/c1-15(2,3)14(22)21-10-8-20(9-11-21)12-6-4-5-7-13(12)25-26(23,24)16(17,18)19/h4-7H,8-11H2,1-3H3
InChIKeyPZLJQJXTSYLBQY-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.61
Rot. Bonds3

About [2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate

[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate (PubChem CID 10949257) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate
PubChem CID10949257
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)C(=O)N1CCN(c2ccccc2OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O4S/c1-15(2,3)14(22)21-10-8-20(9-11-21)12-6-4-5-7-13(12)25-26(23,24)16(17,18)19/h4-7H,8-11H2,1-3H3
InChIKeyPZLJQJXTSYLBQY-UHFFFAOYSA-N
XLogP2.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 5075604
tert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate
CID 86601817
2-fluoro-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 122157838
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108959153
ethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate
CID 141015494
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 31301024
2-(5-fluoro-1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 113209925
2,2,2-trifluoro-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 62491643
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone
CID 25140451
2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride
CID 119903277
4-(2-phenoxyphenyl)piperazine-1-carboxylic acid
CID 69365600

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate (CID 10949257) is [2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate is CC(C)(C)C(=O)N1CCN(c2ccccc2OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is PZLJQJXTSYLBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c1-15(2,3)14(22)21-10-8-20(9-11-21)12-6-4-5-7-13(12)25-26(23,24)16(17,18)19/h4-7H,8-11H2,1-3H3.
What are the key properties of [2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate?
[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 394.42 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10949257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).