3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane

C11H12ClFN2O2 — CID 169269434

IUPAC3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane
SMILESCC.Cc1ccc(Cl)c(F)c1-c1noc(=O)[nH]1
InChIInChI=1S/C9H6ClFN2O2.C2H6/c1-4-2-3-5(10)7(11)6(4)8-12-9(14)15-13-8;1-2/h2-3H,1H3,(H,12,13,14);1-2H3
InChIKeyBHFKXJFDOBNEEB-UHFFFAOYSA-N
MW258.68 g/mol
LogP3.16
Rot. Bonds1

About 3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane

3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane (PubChem CID 169269434) has the molecular formula C11H12ClFN2O2 and a molecular weight of 258.68 g/mol. Its IUPAC name is 3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane.

Molecular Properties

Compound Name3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane
PubChem CID169269434
Molecular FormulaC11H12ClFN2O2
Molecular Weight258.68 g/mol
Exact Mass258.06
IUPAC Name3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane
SMILESCC.Cc1ccc(Cl)c(F)c1-c1noc(=O)[nH]1
InChIInChI=1S/C9H6ClFN2O2.C2H6/c1-4-2-3-5(10)7(11)6(4)8-12-9(14)15-13-8;1-2/h2-3H,1H3,(H,12,13,14);1-2H3
InChIKeyBHFKXJFDOBNEEB-UHFFFAOYSA-N
XLogP3.16
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-2-fluorophenyl)-4H-1,2,4-oxadiazol-5-one
CID 136987490
ethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one
CID 177334069
5-(6-chloro-2-fluoro-3-methylphenyl)-1,2-oxazol-3-amine
CID 117325876
3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one
CID 137256039
3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 167670156
3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136952838
1-chloro-2-fluoro-3-(fluoromethyl)-4-methylbenzene
CID 118811534
3-(1,3-dimethylindol-5-yl)-4H-1,2,4-oxadiazol-5-one
CID 166734667
7-chloro-8-fluoro-2-methyl-1H-quinolin-4-one
CID 43667968
potassium 3-methyl-4H-1,2,4-oxadiazol-5-one
CID 136915235
4-fluoro-5-methyl-3H-1,3-benzoxazol-2-one
CID 15675947
N-(6-chloro-2-fluoro-3-methylphenyl)acetamide
CID 67957585

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane?
The IUPAC name of 3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane (CID 169269434) is 3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane.
What is the SMILES notation for 3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane?
The canonical SMILES for 3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane is CC.Cc1ccc(Cl)c(F)c1-c1noc(=O)[nH]1.
What is the InChIKey of 3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane?
The InChIKey is BHFKXJFDOBNEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN2O2.C2H6/c1-4-2-3-5(10)7(11)6(4)8-12-9(14)15-13-8;1-2/h2-3H,1H3,(H,12,13,14);1-2H3.
What are the key properties of 3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane?
3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane has a molecular weight of 258.68 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane is sourced from PubChem (CID 169269434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).