ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate

C11H19F3N2O2 — CID 115514922

IUPACethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1CCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O2/c1-2-18-10(17)9-8-15-5-7-16(9)6-3-4-11(12,13)14/h9,15H,2-8H2,1H3
InChIKeyBODHVWVEERGJMN-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.17
Rot. Bonds5

About ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate

ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate (PubChem CID 115514922) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate
PubChem CID115514922
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Nameethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1CCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O2/c1-2-18-10(17)9-8-15-5-7-16(9)6-3-4-11(12,13)14/h9,15H,2-8H2,1H3
InChIKeyBODHVWVEERGJMN-UHFFFAOYSA-N
XLogP1.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-hept-6-enylpiperazine-2-carboxylate
CID 107008028
ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate
CID 77074295
ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate
CID 114190078
(2S)-2-methyl-1-(4,4,4-trifluorobutyl)piperazine
CID 82756199
ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate
CID 115518003
ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 10850510
ethyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487540
ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate
CID 102841745
ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate
CID 107692096
ethyl 1-piperidin-4-ylpiperazine-2-carboxylate
CID 141178631
ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate
CID 116519819
ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate
CID 104869656

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate?
The IUPAC name of ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate (CID 115514922) is ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate is CCOC(=O)C1CNCCN1CCCC(F)(F)F.
What is the InChIKey of ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate?
The InChIKey is BODHVWVEERGJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-2-18-10(17)9-8-15-5-7-16(9)6-3-4-11(12,13)14/h9,15H,2-8H2,1H3.
What are the key properties of ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate?
ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate has a molecular weight of 268.28 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate is sourced from PubChem (CID 115514922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).