propan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C18H25F3N2O2 — CID 126687818

IUPACpropan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCc1cccc(C(F)(F)F)c1CN1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C18H25F3N2O2/c1-4-14-6-5-7-16(18(19,20)21)15(14)12-22-8-10-23(11-9-22)17(24)25-13(2)3/h5-7,13H,4,8-12H2,1-3H3
InChIKeyHTGLTUVEDXOKBD-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.93
Rot. Bonds4

About propan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

propan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 126687818) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is propan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID126687818
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Namepropan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCc1cccc(C(F)(F)F)c1CN1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C18H25F3N2O2/c1-4-14-6-5-7-16(18(19,20)21)15(14)12-22-8-10-23(11-9-22)17(24)25-13(2)3/h5-7,13H,4,8-12H2,1-3H3
InChIKeyHTGLTUVEDXOKBD-UHFFFAOYSA-N
XLogP3.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 126687818) is propan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CCc1cccc(C(F)(F)F)c1CN1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is HTGLTUVEDXOKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-4-14-6-5-7-16(18(19,20)21)15(14)12-22-8-10-23(11-9-22)17(24)25-13(2)3/h5-7,13H,4,8-12H2,1-3H3.
What are the key properties of propan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
propan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 126687818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).