1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate

C13H10F4N2O3 — CID 75513033

IUPAC1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate
SMILESCc1nnc(C(C)OC(=O)c2cc(C(F)(F)F)ccc2F)o1
InChIInChI=1S/C13H10F4N2O3/c1-6(11-19-18-7(2)22-11)21-12(20)9-5-8(13(15,16)17)3-4-10(9)14/h3-6H,1-2H3
InChIKeyRKNVQYJHYPBYNZ-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.45
Rot. Bonds3

About 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate

1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate (PubChem CID 75513033) has the molecular formula C13H10F4N2O3 and a molecular weight of 318.23 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate
PubChem CID75513033
Molecular FormulaC13H10F4N2O3
Molecular Weight318.23 g/mol
Exact Mass318.06
IUPAC Name1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate
SMILESCc1nnc(C(C)OC(=O)c2cc(C(F)(F)F)ccc2F)o1
InChIInChI=1S/C13H10F4N2O3/c1-6(11-19-18-7(2)22-11)21-12(20)9-5-8(13(15,16)17)3-4-10(9)14/h3-6H,1-2H3
InChIKeyRKNVQYJHYPBYNZ-UHFFFAOYSA-N
XLogP3.45
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate
CID 86779255
tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91731199
tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91731137
1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 75508983
[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 99644909
[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(dimethylamino)quinoline-4-carboxylate
CID 99702824
[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate
CID 97327760
2-fluoro-5-(trifluoromethyl)benzamide;hydrobromide
CID 68534257
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-fluoro-4-methoxybenzoate
CID 55393598
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 18795518
2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole
CID 47069271
2-fluoro-N-(3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 18712129

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate?
The IUPAC name of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate (CID 75513033) is 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate?
The canonical SMILES for 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate is Cc1nnc(C(C)OC(=O)c2cc(C(F)(F)F)ccc2F)o1.
What is the InChIKey of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate?
The InChIKey is RKNVQYJHYPBYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O3/c1-6(11-19-18-7(2)22-11)21-12(20)9-5-8(13(15,16)17)3-4-10(9)14/h3-6H,1-2H3.
What are the key properties of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate?
1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate has a molecular weight of 318.23 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 75513033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).