2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid

C12H20F3N3O3 — CID 79264645

IUPAC2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid
SMILESCN1CCN(C(=O)N(CC(=O)O)CC(F)(F)F)CC1(C)C
InChIInChI=1S/C12H20F3N3O3/c1-11(2)7-17(5-4-16(11)3)10(21)18(6-9(19)20)8-12(13,14)15/h4-8H2,1-3H3,(H,19,20)
InChIKeyWMSMSBYUNAHXHF-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.08
Rot. Bonds3

About 2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid

2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid (PubChem CID 79264645) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid
PubChem CID79264645
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid
SMILESCN1CCN(C(=O)N(CC(=O)O)CC(F)(F)F)CC1(C)C
InChIInChI=1S/C12H20F3N3O3/c1-11(2)7-17(5-4-16(11)3)10(21)18(6-9(19)20)8-12(13,14)15/h4-8H2,1-3H3,(H,19,20)
InChIKeyWMSMSBYUNAHXHF-UHFFFAOYSA-N
XLogP1.08
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81116489
2-[azepane-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258890
3,3,4-trimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 116656025
3-[ethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 63615060
3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63147172
2-[[2-(hydroxymethyl)morpholine-4-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81204721
1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 64592806
2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid
CID 77000751
2-[1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658788
2-[(2,3-dimethylpiperidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266286
2-[(1-acetylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265267
2-[carboxymethyl-(4,4-dimethylpiperidine-1-carbonyl)amino]acetic acid
CID 63645830

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid?
The IUPAC name of 2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid (CID 79264645) is 2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid is CN1CCN(C(=O)N(CC(=O)O)CC(F)(F)F)CC1(C)C.
What is the InChIKey of 2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid?
The InChIKey is WMSMSBYUNAHXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-11(2)7-17(5-4-16(11)3)10(21)18(6-9(19)20)8-12(13,14)15/h4-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid?
2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid has a molecular weight of 311.30 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid is sourced from PubChem (CID 79264645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).