[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] 2,2-dimethylpropanoate

C18H25F3N2O2 — CID 174629990

IUPAC[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(c1cccc(C(F)(F)F)c1)N1CCN(OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C18H25F3N2O2/c1-13(14-6-5-7-15(12-14)18(19,20)21)22-8-10-23(11-9-22)25-16(24)17(2,3)4/h5-7,12-13H,8-11H2,1-4H3
InChIKeyNQQDNOICFJYWOA-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.89
Rot. Bonds3

About [4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174629990) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is [4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174629990
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Name[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(c1cccc(C(F)(F)F)c1)N1CCN(OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C18H25F3N2O2/c1-13(14-6-5-7-15(12-14)18(19,20)21)22-8-10-23(11-9-22)25-16(24)17(2,3)4/h5-7,12-13H,8-11H2,1-4H3
InChIKeyNQQDNOICFJYWOA-UHFFFAOYSA-N
XLogP3.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174629990) is [4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] 2,2-dimethylpropanoate is CC(c1cccc(C(F)(F)F)c1)N1CCN(OC(=O)C(C)(C)C)CC1.
What is the InChIKey of [4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is NQQDNOICFJYWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-13(14-6-5-7-15(12-14)18(19,20)21)22-8-10-23(11-9-22)25-16(24)17(2,3)4/h5-7,12-13H,8-11H2,1-4H3.
What are the key properties of [4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 358.40 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174629990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).