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

C11H9FN2O3 — CID 172533254

IUPACmethyl 2-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1nc(CF)no1
InChIInChI=1S/C11H9FN2O3/c1-16-11(15)8-5-3-2-4-7(8)10-13-9(6-12)14-17-10/h2-5H,6H2,1H3
InChIKeyJQGTZNRBQSKZBZ-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.99
Rot. Bonds3

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

methyl 2-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]benzoate (PubChem CID 172533254) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is methyl 2-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]benzoate
PubChem CID172533254
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Namemethyl 2-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1nc(CF)no1
InChIInChI=1S/C11H9FN2O3/c1-16-11(15)8-5-3-2-4-7(8)10-13-9(6-12)14-17-10/h2-5H,6H2,1H3
InChIKeyJQGTZNRBQSKZBZ-UHFFFAOYSA-N
XLogP1.99
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 63891488
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 103146507
methyl 2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)benzoate
CID 12789660
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 23008025
2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 62797202
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 65137805
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 62799486
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116704768
methyl 2-(3-phenyl-1,2-oxazol-5-yl)benzoate
CID 12789637
2-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 104827116
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]benzoate?
The IUPAC name of methyl 2-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]benzoate (CID 172533254) is methyl 2-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]benzoate.
What is the SMILES notation for methyl 2-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]benzoate?
The canonical SMILES for methyl 2-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]benzoate is COC(=O)c1ccccc1-c1nc(CF)no1.
What is the InChIKey of methyl 2-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]benzoate?
The InChIKey is JQGTZNRBQSKZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c1-16-11(15)8-5-3-2-4-7(8)10-13-9(6-12)14-17-10/h2-5H,6H2,1H3.
What are the key properties of methyl 2-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]benzoate?
methyl 2-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]benzoate has a molecular weight of 236.20 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]benzoate is sourced from PubChem (CID 172533254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).