tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine

C17H22F4N2O4 — CID 175255357

IUPACtert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine
SMILESCC(C)(C)OC=O.FC1(F)Oc2cccc(N3CCNCC3)c2OC1(F)F
InChIInChI=1S/C12H12F4N2O2.C5H10O2/c13-11(14)12(15,16)20-10-8(2-1-3-9(10)19-11)18-6-4-17-5-7-18;1-5(2,3)7-4-6/h1-3,17H,4-7H2;4H,1-3H3
InChIKeyKTDKHANMCWPOMQ-UHFFFAOYSA-N
MW394.37 g/mol
LogP3.01
Rot. Bonds2

About tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine

tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine (PubChem CID 175255357) has the molecular formula C17H22F4N2O4 and a molecular weight of 394.37 g/mol. Its IUPAC name is tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine.

Molecular Properties

Compound Nametert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine
PubChem CID175255357
Molecular FormulaC17H22F4N2O4
Molecular Weight394.37 g/mol
Exact Mass394.15
IUPAC Nametert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine
SMILESCC(C)(C)OC=O.FC1(F)Oc2cccc(N3CCNCC3)c2OC1(F)F
InChIInChI=1S/C12H12F4N2O2.C5H10O2/c13-11(14)12(15,16)20-10-8(2-1-3-9(10)19-11)18-6-4-17-5-7-18;1-5(2,3)7-4-6/h1-3,17H,4-7H2;4H,1-3H3
InChIKeyKTDKHANMCWPOMQ-UHFFFAOYSA-N
XLogP3.01
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine 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 tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine?
The IUPAC name of tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine (CID 175255357) is tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine.
What is the SMILES notation for tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine?
The canonical SMILES for tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine is CC(C)(C)OC=O.FC1(F)Oc2cccc(N3CCNCC3)c2OC1(F)F.
What is the InChIKey of tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine?
The InChIKey is KTDKHANMCWPOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O2.C5H10O2/c13-11(14)12(15,16)20-10-8(2-1-3-9(10)19-11)18-6-4-17-5-7-18;1-5(2,3)7-4-6/h1-3,17H,4-7H2;4H,1-3H3.
What are the key properties of tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine?
tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine has a molecular weight of 394.37 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine is sourced from PubChem (CID 175255357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).