methyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate

C11H17F3N2O3 — CID 152602216

IUPACmethyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O3/c1-19-9(17)3-2-4-15-5-7-16(8-6-15)10(18)11(12,13)14/h2-8H2,1H3
InChIKeyYXTVQTRAIPNWKF-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.65
Rot. Bonds4

About methyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate

methyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate (PubChem CID 152602216) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is methyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate
PubChem CID152602216
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Namemethyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O3/c1-19-9(17)3-2-4-15-5-7-16(8-6-15)10(18)11(12,13)14/h2-8H2,1H3
InChIKeyYXTVQTRAIPNWKF-UHFFFAOYSA-N
XLogP0.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
methyl 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanoate
CID 113221897
methyl 4-(azocan-1-yl)butanoate
CID 43377737
methyl 3-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]propanoate
CID 78918272
methyl 4-(4-cyclopropylpiperazin-1-yl)butanoate
CID 61441517
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 107334920
methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132
methyl 4-(4-aminopiperidin-1-yl)butanoate
CID 43556647
methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate
CID 112691924
methyl 3-[4-(6-hydroxyhexyl)piperazin-1-yl]propanoate
CID 113252132
methyl 3-[4-(5-hydroxypentyl)piperazin-1-yl]propanoate
CID 78918620
N-methyl-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetamide
CID 62729157

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate?
The IUPAC name of methyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate (CID 152602216) is methyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate is COC(=O)CCCN1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of methyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate?
The InChIKey is YXTVQTRAIPNWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-19-9(17)3-2-4-15-5-7-16(8-6-15)10(18)11(12,13)14/h2-8H2,1H3.
What are the key properties of methyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate?
methyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate has a molecular weight of 282.26 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 152602216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).