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

C10H17F3N2O2 — CID 55140002

IUPAC3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
SMILESCC(CC(=O)O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O2/c1-8(6-9(16)17)15-4-2-14(3-5-15)7-10(11,12)13/h8H,2-7H2,1H3,(H,16,17)
InChIKeyOOIFWLBNSADGHP-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.03
Rot. Bonds4

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

3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid (PubChem CID 55140002) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
PubChem CID55140002
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Name3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
SMILESCC(CC(=O)O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O2/c1-8(6-9(16)17)15-4-2-14(3-5-15)7-10(11,12)13/h8H,2-7H2,1H3,(H,16,17)
InChIKeyOOIFWLBNSADGHP-UHFFFAOYSA-N
XLogP1.03
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.03
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
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-(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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid (CID 55140002) is 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid is CC(CC(=O)O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid?
The InChIKey is OOIFWLBNSADGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-8(6-9(16)17)15-4-2-14(3-5-15)7-10(11,12)13/h8H,2-7H2,1H3,(H,16,17).
What are the key properties of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid?
3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid has a molecular weight of 254.25 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 55140002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).