methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate

C14H17F3N2O2 — CID 166158628

IUPACmethyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2CN(CC(F)(F)F)CCN2)cc1
InChIInChI=1S/C14H17F3N2O2/c1-21-13(20)11-4-2-10(3-5-11)12-8-19(7-6-18-12)9-14(15,16)17/h2-5,12,18H,6-9H2,1H3
InChIKeyFSGSJOFWNDQREU-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.98
Rot. Bonds3

About methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate

methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate (PubChem CID 166158628) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate
PubChem CID166158628
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Namemethyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2CN(CC(F)(F)F)CCN2)cc1
InChIInChI=1S/C14H17F3N2O2/c1-21-13(20)11-4-2-10(3-5-11)12-8-19(7-6-18-12)9-14(15,16)17/h2-5,12,18H,6-9H2,1H3
InChIKeyFSGSJOFWNDQREU-UHFFFAOYSA-N
XLogP1.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate?
The IUPAC name of methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate (CID 166158628) is methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate is COC(=O)c1ccc(C2CN(CC(F)(F)F)CCN2)cc1.
What is the InChIKey of methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate?
The InChIKey is FSGSJOFWNDQREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-21-13(20)11-4-2-10(3-5-11)12-8-19(7-6-18-12)9-14(15,16)17/h2-5,12,18H,6-9H2,1H3.
What are the key properties of methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate?
methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate has a molecular weight of 302.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate is sourced from PubChem (CID 166158628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).