tert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate

C13H13F3N2O2 — CID 122224327

IUPACtert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C13H13F3N2O2/c1-11(2,3)20-10(19)8-4-6-9(7-5-8)12(17-18-12)13(14,15)16/h4-7H,1-3H3
InChIKeyHCLZMDQKIGLKHM-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate

tert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate (PubChem CID 122224327) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is tert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
PubChem CID122224327
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Nametert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C13H13F3N2O2/c1-11(2,3)20-10(19)8-4-6-9(7-5-8)12(17-18-12)13(14,15)16/h4-7H,1-3H3
InChIKeyHCLZMDQKIGLKHM-UHFFFAOYSA-N
XLogP3.82
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The IUPAC name of tert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate (CID 122224327) is tert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The canonical SMILES for tert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate is CC(C)(C)OC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of tert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The InChIKey is HCLZMDQKIGLKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-11(2,3)20-10(19)8-4-6-9(7-5-8)12(17-18-12)13(14,15)16/h4-7H,1-3H3.
What are the key properties of tert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
tert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate has a molecular weight of 286.25 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate is sourced from PubChem (CID 122224327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).