1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-ethylpiperazine

C13H16ClF3N2O — CID 69484233

IUPAC1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-ethylpiperazine
SMILESCCN1CCN(c2ccc(Cl)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C13H16ClF3N2O/c1-2-18-5-7-19(8-6-18)10-3-4-11(14)12(9-10)20-13(15,16)17/h3-4,9H,2,5-8H2,1H3
InChIKeyXXFYJQUGECKDBL-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.38
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-ethylpiperazine

1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-ethylpiperazine (PubChem CID 69484233) has the molecular formula C13H16ClF3N2O and a molecular weight of 308.73 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-ethylpiperazine
PubChem CID69484233
Molecular FormulaC13H16ClF3N2O
Molecular Weight308.73 g/mol
Exact Mass308.09
IUPAC Name1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-ethylpiperazine
SMILESCCN1CCN(c2ccc(Cl)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C13H16ClF3N2O/c1-2-18-5-7-19(8-6-18)10-3-4-11(14)12(9-10)20-13(15,16)17/h3-4,9H,2,5-8H2,1H3
InChIKeyXXFYJQUGECKDBL-UHFFFAOYSA-N
XLogP3.38
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-ethylpiperazine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-ethylpiperazine (CID 69484233) is 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-ethylpiperazine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-ethylpiperazine is CCN1CCN(c2ccc(Cl)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-ethylpiperazine?
The InChIKey is XXFYJQUGECKDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O/c1-2-18-5-7-19(8-6-18)10-3-4-11(14)12(9-10)20-13(15,16)17/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-ethylpiperazine?
1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-ethylpiperazine has a molecular weight of 308.73 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-ethylpiperazine is sourced from PubChem (CID 69484233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).