ethyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate

C11H9F3N2O2 — CID 59400800

IUPACethyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C11H9F3N2O2/c1-2-18-9(17)7-3-5-8(6-4-7)10(15-16-10)11(12,13)14/h3-6H,2H2,1H3
InChIKeyLZCFVOATFSJHGN-UHFFFAOYSA-N
MW258.20 g/mol
LogP3.04
Rot. Bonds3

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

ethyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate (PubChem CID 59400800) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is ethyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
PubChem CID59400800
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Nameethyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C11H9F3N2O2/c1-2-18-9(17)7-3-5-8(6-4-7)10(15-16-10)11(12,13)14/h3-6H,2H2,1H3
InChIKeyLZCFVOATFSJHGN-UHFFFAOYSA-N
XLogP3.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The IUPAC name of ethyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate (CID 59400800) is ethyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate is CCOC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of ethyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The InChIKey is LZCFVOATFSJHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-2-18-9(17)7-3-5-8(6-4-7)10(15-16-10)11(12,13)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
ethyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate has a molecular weight of 258.20 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate is sourced from PubChem (CID 59400800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).