ethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate

C13H10F3IO3 — CID 57344143

IUPACethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)OC(c2ccccc2)=C1I
InChIInChI=1S/C13H10F3IO3/c1-2-19-11(18)12(13(14,15)16)10(17)9(20-12)8-6-4-3-5-7-8/h3-7H,2H2,1H3/t12-/m1/s1
InChIKeyDBQLUXBLOGSTAO-GFCCVEGCSA-N
MW398.12 g/mol
LogP3.68
Rot. Bonds3

About ethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate

ethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate (PubChem CID 57344143) has the molecular formula C13H10F3IO3 and a molecular weight of 398.12 g/mol. Its IUPAC name is ethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate
PubChem CID57344143
Molecular FormulaC13H10F3IO3
Molecular Weight398.12 g/mol
Exact Mass397.96
IUPAC Nameethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)OC(c2ccccc2)=C1I
InChIInChI=1S/C13H10F3IO3/c1-2-19-11(18)12(13(14,15)16)10(17)9(20-12)8-6-4-3-5-7-8/h3-7H,2H2,1H3/t12-/m1/s1
InChIKeyDBQLUXBLOGSTAO-GFCCVEGCSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.12
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-3-butyl-4-naphthalen-1-yl-2-(trifluoromethyl)oxete-2-carboxylate
CID 57344144
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CID 57337724
ethyl 3-hydroxy-2-methylchromene-2-carboxylate
CID 151498146
ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate
CID 62394555
ethyl 2-(trifluoromethyl)oxetane-2-carboxylate
CID 90345789
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
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CID 122373393
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate?
The IUPAC name of ethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate (CID 57344143) is ethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate.
What is the SMILES notation for ethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate?
The canonical SMILES for ethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate is CCOC(=O)[C@]1(C(F)(F)F)OC(c2ccccc2)=C1I.
What is the InChIKey of ethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate?
The InChIKey is DBQLUXBLOGSTAO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H10F3IO3/c1-2-19-11(18)12(13(14,15)16)10(17)9(20-12)8-6-4-3-5-7-8/h3-7H,2H2,1H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate?
ethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate has a molecular weight of 398.12 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate is sourced from PubChem (CID 57344143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).