4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

C15H17F3N2O4 — CID 151465294

IUPAC4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)O)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O4/c1-2-24-13(21)10-3-4-12(11(9-10)15(16,17)18)19-5-7-20(8-6-19)14(22)23/h3-4,9H,2,5-8H2,1H3,(H,22,23)
InChIKeyPJHURWOQCIBLND-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.68
Rot. Bonds3

About 4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (PubChem CID 151465294) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
PubChem CID151465294
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)O)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O4/c1-2-24-13(21)10-3-4-12(11(9-10)15(16,17)18)19-5-7-20(8-6-19)14(22)23/h3-4,9H,2,5-8H2,1H3,(H,22,23)
InChIKeyPJHURWOQCIBLND-UHFFFAOYSA-N
XLogP2.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 107877589
4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride
CID 154686719
ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate
CID 156760935
ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate
CID 82785705
4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid
CID 142786054
tert-butyl 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 166604259
ethyl 3-chloro-4-morpholin-4-ylbenzoate
CID 154210360
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 82777267
4-morpholin-4-yl-3-(trifluoromethyl)benzohydrazide
CID 146425073

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (CID 151465294) is 4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is CCOC(=O)c1ccc(N2CCN(C(=O)O)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The InChIKey is PJHURWOQCIBLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c1-2-24-13(21)10-3-4-12(11(9-10)15(16,17)18)19-5-7-20(8-6-19)14(22)23/h3-4,9H,2,5-8H2,1H3,(H,22,23).
What are the key properties of 4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 346.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 151465294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).