tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate

C18H23F3N2O3 — CID 55509876

IUPACtert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)23-10-8-22(9-11-23)15(24)12-13-4-6-14(7-5-13)18(19,20)21/h4-7H,8-12H2,1-3H3
InChIKeyDLKVJGUAVOSHFG-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.33
Rot. Bonds2

About tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate (PubChem CID 55509876) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
PubChem CID55509876
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Nametert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)23-10-8-22(9-11-23)15(24)12-13-4-6-14(7-5-13)18(19,20)21/h4-7H,8-12H2,1-3H3
InChIKeyDLKVJGUAVOSHFG-UHFFFAOYSA-N
XLogP3.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate (CID 55509876) is tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate?
The InChIKey is DLKVJGUAVOSHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)23-10-8-22(9-11-23)15(24)12-13-4-6-14(7-5-13)18(19,20)21/h4-7H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 55509876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).