tert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate

C18H24F4N2O3 — CID 20785654

IUPACtert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(COCC(F)(F)F)cc2F)CC1
InChIInChI=1S/C18H24F4N2O3/c1-17(2,3)27-16(25)24-8-6-23(7-9-24)15-5-4-13(10-14(15)19)11-26-12-18(20,21)22/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyGXTIGMPQBGJGNE-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate (PubChem CID 20785654) has the molecular formula C18H24F4N2O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate
PubChem CID20785654
Molecular FormulaC18H24F4N2O3
Molecular Weight392.39 g/mol
Exact Mass392.17
IUPAC Nametert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(COCC(F)(F)F)cc2F)CC1
InChIInChI=1S/C18H24F4N2O3/c1-17(2,3)27-16(25)24-8-6-23(7-9-24)15-5-4-13(10-14(15)19)11-26-12-18(20,21)22/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyGXTIGMPQBGJGNE-UHFFFAOYSA-N
XLogP3.96
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate (CID 20785654) is tert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(COCC(F)(F)F)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is GXTIGMPQBGJGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4N2O3/c1-17(2,3)27-16(25)24-8-6-23(7-9-24)15-5-4-13(10-14(15)19)11-26-12-18(20,21)22/h4-5,10H,6-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 392.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 20785654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).