ethyl 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate

C13H13F3N2O2 — CID 23660193

IUPACethyl 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
SMILES[2H]C(C(=O)OCC)C([2H])c1ccc(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/i5D,8D
InChIKeyUILRWRVJPCXDMB-VBCVTXNDSA-N
MW288.27 g/mol
LogP3.36
Rot. Bonds5

About ethyl 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate

ethyl 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate (PubChem CID 23660193) has the molecular formula C13H13F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is ethyl 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
PubChem CID23660193
Molecular FormulaC13H13F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Nameethyl 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
SMILES[2H]C(C(=O)OCC)C([2H])c1ccc(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/i5D,8D
InChIKeyUILRWRVJPCXDMB-VBCVTXNDSA-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 ≤ 500288.27
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate with MolForge

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Related Compounds

4-(3-(Trifluoromethyl)-3H-diazirin-3-YL)-benzenepropanoic acid
CID 23658810
2-(4-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenyl)acetic acid
CID 14954192
Ethyl 3-oxo-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
CID 177645178
4-[3-(Trifluoromethyl)-3H-diazirine-3-yl]benzenepropanal
CID 23658814
11-(4-(3-(Trifluoromethyl)diazirinyl)phenyl)undecanoic acid
CID 195003
Ethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 135086547
Methyl 2-azido-2-fluoro-3-phenylpropanoate
CID 162414179
Ethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate
CID 164683208
Methyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate
CID 166443326
Ethyl 2-diazo-3-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 177851048
5-Phenyl-2-tetrazolylacetic acid methyl ester
CID 22400947
Ethyl 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
CID 11300639

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate?
The IUPAC name of ethyl 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate (CID 23660193) is ethyl 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate?
The canonical SMILES for ethyl 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate is [2H]C(C(=O)OCC)C([2H])c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of ethyl 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate?
The InChIKey is UILRWRVJPCXDMB-VBCVTXNDSA-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/i5D,8D.
What are the key properties of ethyl 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate?
ethyl 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate has a molecular weight of 288.27 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 2,3-dideuterio-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate is sourced from PubChem (CID 23660193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).