ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate

C12H9F3N2O3 — CID 2815834

IUPACethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C12H9F3N2O3/c1-2-19-11(18)10-17-16-9(20-10)7-3-5-8(6-4-7)12(13,14)15/h3-6H,2H2,1H3
InChIKeyFFMFOLNSWHTYAZ-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.93
Rot. Bonds3

About ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 2815834) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID2815834
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Nameethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C12H9F3N2O3/c1-2-19-11(18)10-17-16-9(20-10)7-3-5-8(6-4-7)12(13,14)15/h3-6H,2H2,1H3
InChIKeyFFMFOLNSWHTYAZ-UHFFFAOYSA-N
XLogP2.93
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 70211595
ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685410
ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate
CID 23563116
ethyl 5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619393
5-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 110391165
ethyl 5-quinoxalin-6-yl-1,3,4-oxadiazole-2-carboxylate
CID 115960764
ethyl 5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole-2-carboxylate
CID 136924736
methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 177007637
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 5-(5-methyl-1,3-oxazol-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 177312454
ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 166154766
ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol
CID 86607970

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate (CID 2815834) is ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(-c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is FFMFOLNSWHTYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-2-19-11(18)10-17-16-9(20-10)7-3-5-8(6-4-7)12(13,14)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 286.21 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 2815834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).