4,4,4-trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid

C11H19F3N2O2 — CID 55215851

IUPAC4,4,4-trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid
SMILESCN1CCN(C(CC(=O)O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C11H19F3N2O2/c1-10(2)7-16(5-4-15(10)3)8(6-9(17)18)11(12,13)14/h8H,4-7H2,1-3H3,(H,17,18)
InChIKeyNTJVKCNUAGFJPD-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.42
Rot. Bonds3

About 4,4,4-trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid

4,4,4-trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid (PubChem CID 55215851) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid
PubChem CID55215851
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name4,4,4-trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid
SMILESCN1CCN(C(CC(=O)O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C11H19F3N2O2/c1-10(2)7-16(5-4-15(10)3)8(6-9(17)18)11(12,13)14/h8H,4-7H2,1-3H3,(H,17,18)
InChIKeyNTJVKCNUAGFJPD-UHFFFAOYSA-N
XLogP1.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

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-(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
3-[4-(2,2-Difluoroethyl)piperazin-1-yl]propanoic acid
CID 60922292
2-Amino-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 62968090
Methyl 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 62968410
2-Methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 62968411

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid (CID 55215851) is 4,4,4-trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid is CN1CCN(C(CC(=O)O)C(F)(F)F)CC1(C)C.
What is the InChIKey of 4,4,4-trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid?
The InChIKey is NTJVKCNUAGFJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-10(2)7-16(5-4-15(10)3)8(6-9(17)18)11(12,13)14/h8H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 4,4,4-trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid?
4,4,4-trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid has a molecular weight of 268.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(3,3,4-trimethylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 55215851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).