ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C14H17F3N2O2 — CID 3449197

IUPACethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H17F3N2O2/c1-2-21-13(20)19-8-6-18(7-9-19)12-5-3-4-11(10-12)14(15,16)17/h3-5,10H,2,6-9H2,1H3
InChIKeyLHOLPLUWSJMPDE-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.98
Rot. Bonds2

About ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 3449197) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID3449197
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Nameethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H17F3N2O2/c1-2-21-13(20)19-8-6-18(7-9-19)12-5-3-4-11(10-12)14(15,16)17/h3-5,10H,2,6-9H2,1H3
InChIKeyLHOLPLUWSJMPDE-UHFFFAOYSA-N
XLogP2.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 3449197) is ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is LHOLPLUWSJMPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-2-21-13(20)19-8-6-18(7-9-19)12-5-3-4-11(10-12)14(15,16)17/h3-5,10H,2,6-9H2,1H3.
What are the key properties of ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 302.30 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 3449197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).