ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate

C11H18F3N3O3 — CID 78914960

IUPACethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3/c1-2-20-10(19)17-5-3-16(4-6-17)9(18)7-15-8-11(12,13)14/h15H,2-8H2,1H3
InChIKeyQMEXXFIRMAONSW-UHFFFAOYSA-N
MW297.28 g/mol
LogP0.44
Rot. Bonds4

About ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate (PubChem CID 78914960) has the molecular formula C11H18F3N3O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate
PubChem CID78914960
Molecular FormulaC11H18F3N3O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Nameethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3/c1-2-20-10(19)17-5-3-16(4-6-17)9(18)7-15-8-11(12,13)14/h15H,2-8H2,1H3
InChIKeyQMEXXFIRMAONSW-UHFFFAOYSA-N
XLogP0.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(cyclopropylmethylamino)acetyl]piperazine-1-carboxylate
CID 54916262
1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 78958458
ethyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate
CID 54773405
1-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)ethanone
CID 28595912
ethyl 4-[2-(2-methoxyethylamino)acetyl]piperazine-1-carboxylate
CID 71628424
N-ethyl-2-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]acetamide
CID 78924430
1-piperidin-1-yl-2-(2,2,2-trifluoroethylamino)ethanone
CID 28596000
ethyl 1-[2-(2,2,2-trifluoroethylamino)acetyl]piperidine-3-carboxylate
CID 78914745
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 79261520
ethyl 4-[2-(ethylsulfonylamino)acetyl]piperazine-1-carboxylate
CID 110285439
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 113235197
ethyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
CID 171145567

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate (CID 78914960) is ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CNCC(F)(F)F)CC1.
What is the InChIKey of ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate?
The InChIKey is QMEXXFIRMAONSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3/c1-2-20-10(19)17-5-3-16(4-6-17)9(18)7-15-8-11(12,13)14/h15H,2-8H2,1H3.
What are the key properties of ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate has a molecular weight of 297.28 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 78914960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).