5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid

C11H8ClFN2O3 — CID 82134414

IUPAC5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESO=C(O)c1nnc(CCc2c(F)cccc2Cl)o1
InChIInChI=1S/C11H8ClFN2O3/c12-7-2-1-3-8(13)6(7)4-5-9-14-15-10(18-9)11(16)17/h1-3H,4-5H2,(H,16,17)
InChIKeyOQFVZIWSNGXZPE-UHFFFAOYSA-N
MW270.65 g/mol
LogP2.35
Rot. Bonds4

About 5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid

5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 82134414) has the molecular formula C11H8ClFN2O3 and a molecular weight of 270.65 g/mol. Its IUPAC name is 5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID82134414
Molecular FormulaC11H8ClFN2O3
Molecular Weight270.65 g/mol
Exact Mass270.02
IUPAC Name5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESO=C(O)c1nnc(CCc2c(F)cccc2Cl)o1
InChIInChI=1S/C11H8ClFN2O3/c12-7-2-1-3-8(13)6(7)4-5-9-14-15-10(18-9)11(16)17/h1-3H,4-5H2,(H,16,17)
InChIKeyOQFVZIWSNGXZPE-UHFFFAOYSA-N
XLogP2.35
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.65
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-1,3,4-oxadiazole-2-carboxamide
CID 23004471
2-bromo-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole
CID 114771095
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 46533779
5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619621
N-(2-chlorophenyl)-5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393467
ethyl 5-[(2,6-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619256
5-(2-chloro-6-fluorophenyl)-3-hydroxypentanoic acid
CID 82086344
5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide
CID 23004473
1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 21282641
2-(2-bromoethyl)-1-chloro-3-fluorobenzene
CID 53403497
5-butyl-1,3,4-oxadiazole-2-carboxylic acid
CID 112619580
CID 167462330
CID 167462330

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid (CID 82134414) is 5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid is O=C(O)c1nnc(CCc2c(F)cccc2Cl)o1.
What is the InChIKey of 5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is OQFVZIWSNGXZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O3/c12-7-2-1-3-8(13)6(7)4-5-9-14-15-10(18-9)11(16)17/h1-3H,4-5H2,(H,16,17).
What are the key properties of 5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid?
5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 270.65 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 82134414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).