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

C17H14FN3O3 — CID 78822546

IUPACmethyl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C17H14FN3O3/c1-23-17(22)13-4-2-3-5-14(13)19-10-15-20-21-16(24-15)11-6-8-12(18)9-7-11/h2-9,19H,10H2,1H3
InChIKeyLFDIOYDQLOZYIV-UHFFFAOYSA-N
MW327.32 g/mol
LogP3.27
Rot. Bonds5

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

methyl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate (PubChem CID 78822546) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is methyl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
PubChem CID78822546
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Namemethyl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C17H14FN3O3/c1-23-17(22)13-4-2-3-5-14(13)19-10-15-20-21-16(24-15)11-6-8-12(18)9-7-11/h2-9,19H,10H2,1H3
InChIKeyLFDIOYDQLOZYIV-UHFFFAOYSA-N
XLogP3.27
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(difluoromethoxy)-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 78795629
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methoxybenzamide
CID 110319111
2-fluoro-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651735
ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
CID 78793128
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propan-2-yloxyaniline
CID 110653012
propyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
CID 78822750
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
CID 110652972
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-phenoxyacetamide
CID 110319129
2,4-difluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870586
2-ethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651725
1-[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]phenyl]ethanone
CID 99633329
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-ylmethylamino)benzoate
CID 16592309

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate?
The IUPAC name of methyl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate (CID 78822546) is methyl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate.
What is the SMILES notation for methyl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate?
The canonical SMILES for methyl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate is COC(=O)c1ccccc1NCc1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of methyl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate?
The InChIKey is LFDIOYDQLOZYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-23-17(22)13-4-2-3-5-14(13)19-10-15-20-21-16(24-15)11-6-8-12(18)9-7-11/h2-9,19H,10H2,1H3.
What are the key properties of methyl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate?
methyl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate has a molecular weight of 327.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate is sourced from PubChem (CID 78822546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).