methyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate

C12H8F3NO3 — CID 56929995

IUPACmethyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1oc(C(F)(F)F)nc1-c1ccccc1
InChIInChI=1S/C12H8F3NO3/c1-18-10(17)9-8(7-5-3-2-4-6-7)16-11(19-9)12(13,14)15/h2-6H,1H3
InChIKeySRNNEIRAZXIFPE-UHFFFAOYSA-N
MW271.19 g/mol
LogP3.15
Rot. Bonds2

About methyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate

methyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate (PubChem CID 56929995) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is methyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
PubChem CID56929995
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Namemethyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1oc(C(F)(F)F)nc1-c1ccccc1
InChIInChI=1S/C12H8F3NO3/c1-18-10(17)9-8(7-5-3-2-4-6-7)16-11(19-9)12(13,14)15/h2-6H,1H3
InChIKeySRNNEIRAZXIFPE-UHFFFAOYSA-N
XLogP3.15
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate (CID 56929995) is methyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate is COC(=O)c1oc(C(F)(F)F)nc1-c1ccccc1.
What is the InChIKey of methyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is SRNNEIRAZXIFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c1-18-10(17)9-8(7-5-3-2-4-6-7)16-11(19-9)12(13,14)15/h2-6H,1H3.
What are the key properties of methyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
methyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 271.19 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 56929995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).