ethyl 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate

C13H13F3N2O2 — CID 11300639

IUPACethyl 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C13H13F3N2O2/c1-2-20-11(19)8-5-9-3-6-10(7-4-9)12(17-18-12)13(14,15)16/h3-4,6-7H,2,5,8H2,1H3
InChIKeyUILRWRVJPCXDMB-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.36
Rot. Bonds5

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

ethyl 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate (PubChem CID 11300639) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is ethyl 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
PubChem CID11300639
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Nameethyl 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C13H13F3N2O2/c1-2-20-11(19)8-5-9-3-6-10(7-4-9)12(17-18-12)13(14,15)16/h3-4,6-7H,2,5,8H2,1H3
InChIKeyUILRWRVJPCXDMB-UHFFFAOYSA-N
XLogP3.36
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate (CID 11300639) is ethyl 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate is CCOC(=O)CCc1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of ethyl 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate?
The InChIKey is UILRWRVJPCXDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-2-20-11(19)8-5-9-3-6-10(7-4-9)12(17-18-12)13(14,15)16/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of ethyl 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate?
ethyl 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate has a molecular weight of 286.25 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate is sourced from PubChem (CID 11300639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).