prop-2-enyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C15H17F3N2O2 — CID 658907

IUPACprop-2-enyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17F3N2O2/c1-2-10-22-14(21)20-8-6-19(7-9-20)13-5-3-4-12(11-13)15(16,17)18/h2-5,11H,1,6-10H2
InChIKeyIEZIQUPHSIQBRA-UHFFFAOYSA-N
MW314.31 g/mol
LogP3.15
Rot. Bonds3

About prop-2-enyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

prop-2-enyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 658907) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is prop-2-enyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID658907
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Nameprop-2-enyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17F3N2O2/c1-2-10-22-14(21)20-8-6-19(7-9-20)13-5-3-4-12(11-13)15(16,17)18/h2-5,11H,1,6-10H2
InChIKeyIEZIQUPHSIQBRA-UHFFFAOYSA-N
XLogP3.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Ethoxy-1-(ethoxycarbonyl)-1,2-dihydroquinoline
CID 27833
Elcubragistat
CID 71657619
1-(m-Trifluorophenyl)piperazine, 13
CID 42618274
Methyl 3-methyl-4-(4-methylphenyl)-1-piperazinecarboxylate
CID 2970657
Ethyl 4-(2,3-dimethylphenyl)-1-piperazinecarboxylate
CID 888012
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[2-(morpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 89682683
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155550747
Methyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate
CID 890890
4-(3-(Trifluoromethyl)phenyl)-1-piperazineethanol
CID 217994
ethyl 4-{N-(methylsulfonyl)-N-[3-(trifluoromethyl)phenyl]glycyl}piperazine-1-carboxylate
CID 1143178
2-Methoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;hydrochloride
CID 16192820
3-[2-Oxo-2-(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)ethyl]-1,3-oxazolidin-2-one
CID 24817330

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 658907) is prop-2-enyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is C=CCOC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of prop-2-enyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is IEZIQUPHSIQBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-2-10-22-14(21)20-8-6-19(7-9-20)13-5-3-4-12(11-13)15(16,17)18/h2-5,11H,1,6-10H2.
What are the key properties of prop-2-enyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
prop-2-enyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 314.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 658907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).