2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid

C11H19F3N2O2 — CID 55141944

IUPAC2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
SMILESCC(C)(CN1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C11H19F3N2O2/c1-10(2,9(17)18)7-15-3-5-16(6-4-15)8-11(12,13)14/h3-8H2,1-2H3,(H,17,18)
InChIKeyWMLSEJQKNBFMGN-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.28
Rot. Bonds4

About 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid

2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid (PubChem CID 55141944) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
PubChem CID55141944
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
SMILESCC(C)(CN1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C11H19F3N2O2/c1-10(2,9(17)18)7-15-3-5-16(6-4-15)8-11(12,13)14/h3-8H2,1-2H3,(H,17,18)
InChIKeyWMLSEJQKNBFMGN-UHFFFAOYSA-N
XLogP1.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Methylpiperazin-1-yl)propanoic acid
CID 1395380
3-(4-Methylpiperazin-1-yl)propanoic acid hydrochloride
CID 12203355
3-(4-Ethylpiperazin-1-yl)propanoic acid
CID 3155212
2,2-Dimethyl-3-(4-methylpiperazin-1-yl)propanoic acid dihydrochloride
CID 124220506
2,2-Dimethyl-3-(4-methylpiperazin-1-yl)propanoic acid
CID 20984892
3-(4,4-Difluoropiperidin-1-yl)-2,2-dimethylpropionic acid
CID 116991215
3-[4-(Trifluoromethyl)piperazin-1-yl]propanoic acid
CID 174410674
3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]propanoic acid
CID 43397216
Methyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate
CID 48942795
3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]butanoic acid
CID 55140002
2-Methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid
CID 55142133
3-(4-Ethylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid
CID 55148618

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid (CID 55141944) is 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid is CC(C)(CN1CCN(CC(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The InChIKey is WMLSEJQKNBFMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-10(2,9(17)18)7-15-3-5-16(6-4-15)8-11(12,13)14/h3-8H2,1-2H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid has a molecular weight of 268.28 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 55141944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).