methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate

C17H11F3N2O3 — CID 177007637

IUPACmethyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1
InChIInChI=1S/C17H11F3N2O3/c1-24-16(23)12-4-2-3-11(9-12)15-22-21-14(25-15)10-5-7-13(8-6-10)17(18,19)20/h2-9H,1H3
InChIKeyZNDPXSQZLSDFCI-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.21
Rot. Bonds3

About methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate

methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 177007637) has the molecular formula C17H11F3N2O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID177007637
Molecular FormulaC17H11F3N2O3
Molecular Weight348.28 g/mol
Exact Mass348.07
IUPAC Namemethyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1
InChIInChI=1S/C17H11F3N2O3/c1-24-16(23)12-4-2-3-11(9-12)15-22-21-14(25-15)10-5-7-13(8-6-10)17(18,19)20/h2-9H,1H3
InChIKeyZNDPXSQZLSDFCI-UHFFFAOYSA-N
XLogP4.21
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 88984323
methyl 3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]benzoate
CID 139441273
3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde
CID 21105734
ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate
CID 2815834
methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate
CID 171392128
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
ethyl 3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]benzoate
CID 22934575
N-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 170341324
N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethylsulfanyl)benzamide
CID 155239262
methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 58104852
N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 110319435

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate (CID 177007637) is methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate is COC(=O)c1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1.
What is the InChIKey of methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is ZNDPXSQZLSDFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3/c1-24-16(23)12-4-2-3-11(9-12)15-22-21-14(25-15)10-5-7-13(8-6-10)17(18,19)20/h2-9H,1H3.
What are the key properties of methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 348.28 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 177007637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).