3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid

C8H13F3N2O2 — CID 174236619

IUPAC3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1CC(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-6-4-12(7(14)15)2-3-13(6)5-8(9,10)11/h6H,2-5H2,1H3,(H,14,15)
InChIKeyXYSLGEWPXMXOIS-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.23
Rot. Bonds1

About 3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid

3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid (PubChem CID 174236619) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid
PubChem CID174236619
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1CC(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-6-4-12(7(14)15)2-3-13(6)5-8(9,10)11/h6H,2-5H2,1H3,(H,14,15)
InChIKeyXYSLGEWPXMXOIS-UHFFFAOYSA-N
XLogP1.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
CID 86814799
(3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid
CID 68807533
(3R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 97248908
[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174785900
3-methyl-N-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 75435678
N-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 97249030
(3S)-3-methyl-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 97248845
(3S)-N-[(1S)-1-(furan-2-yl)ethyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 97248751
1H-indol-3-yl-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 97329098
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 122134205
4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid
CID 146459086
4-cycloheptyl-3-methylpiperazine-1-carboxylic acid
CID 146188408

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid?
The IUPAC name of 3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid (CID 174236619) is 3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid is CC1CN(C(=O)O)CCN1CC(F)(F)F.
What is the InChIKey of 3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid?
The InChIKey is XYSLGEWPXMXOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c1-6-4-12(7(14)15)2-3-13(6)5-8(9,10)11/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid?
3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid has a molecular weight of 226.20 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 174236619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).