2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid

C12H21F3N2O2 — CID 55142133

IUPAC2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid
SMILESCCC(C)(CN1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C12H21F3N2O2/c1-3-11(2,10(18)19)8-16-4-6-17(7-5-16)9-12(13,14)15/h3-9H2,1-2H3,(H,18,19)
InChIKeyRHZACGWYAJIPGG-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.67
Rot. Bonds5

About 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid

2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid (PubChem CID 55142133) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid
PubChem CID55142133
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid
SMILESCCC(C)(CN1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C12H21F3N2O2/c1-3-11(2,10(18)19)8-16-4-6-17(7-5-16)9-12(13,14)15/h3-9H2,1-2H3,(H,18,19)
InChIKeyRHZACGWYAJIPGG-UHFFFAOYSA-N
XLogP1.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid with MolForge

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Related Compounds

2-Ethyl-2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid
CID 55055361
2-Ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid
CID 55055456
3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]butanoic acid
CID 55140002
2,2-Dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 55141944
3-(4-Ethylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid
CID 55148618
3-(4-Butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid
CID 55148641
3-(4,4-Diethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid
CID 55158920
3-(3,4-Dimethylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid
CID 55215845
3-(4-Ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid
CID 55215847
3-(3-Ethyl-4-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid
CID 55215849
4,4,4-Trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid
CID 55215851
1-[2-(Diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227075

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid?
The IUPAC name of 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid (CID 55142133) is 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid?
The canonical SMILES for 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid is CCC(C)(CN1CCN(CC(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid?
The InChIKey is RHZACGWYAJIPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-3-11(2,10(18)19)8-16-4-6-17(7-5-16)9-12(13,14)15/h3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid?
2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid has a molecular weight of 282.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid is sourced from PubChem (CID 55142133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).