3-(4-ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid

C11H19F3N2O2 — CID 55215847

IUPAC3-(4-ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid
SMILESCCN1CCN(C(CC(=O)O)C(F)(F)F)CC1C
InChIInChI=1S/C11H19F3N2O2/c1-3-15-4-5-16(7-8(15)2)9(6-10(17)18)11(12,13)14/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyYYOBVUAKADOFSA-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.42
Rot. Bonds4

About 3-(4-ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid

3-(4-ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid (PubChem CID 55215847) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-(4-ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(4-ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid
PubChem CID55215847
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name3-(4-ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid
SMILESCCN1CCN(C(CC(=O)O)C(F)(F)F)CC1C
InChIInChI=1S/C11H19F3N2O2/c1-3-15-4-5-16(7-8(15)2)9(6-10(17)18)11(12,13)14/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyYYOBVUAKADOFSA-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Dimethyl-2-piperazineacetic acid
CID 3146197
3-[4-(Trifluoromethyl)piperazin-1-yl]propanoic acid
CID 174410674
(2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid
CID 178028120
3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]propanoic acid
CID 43397216
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
2-Methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid
CID 55142133
3-[Butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid
CID 55146327
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-(3,4-Dimethylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid
CID 55215845
3-(3-Ethyl-4-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid
CID 55215849

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(4-ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid (CID 55215847) is 3-(4-ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(4-ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(4-ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid is CCN1CCN(C(CC(=O)O)C(F)(F)F)CC1C.
What is the InChIKey of 3-(4-ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid?
The InChIKey is YYOBVUAKADOFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-3-15-4-5-16(7-8(15)2)9(6-10(17)18)11(12,13)14/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid?
3-(4-ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid has a molecular weight of 268.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-3-methylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 55215847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).