3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one

C13H14ClFN2O2 — CID 135371362

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one
SMILESCC(C)Cn1c(Cc2c(F)cccc2Cl)noc1=O
InChIInChI=1S/C13H14ClFN2O2/c1-8(2)7-17-12(16-19-13(17)18)6-9-10(14)4-3-5-11(9)15/h3-5,8H,6-7H2,1-2H3
InChIKeyVWSQCNCDTAFKNU-UHFFFAOYSA-N
MW284.72 g/mol
LogP2.88
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one

3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one (PubChem CID 135371362) has the molecular formula C13H14ClFN2O2 and a molecular weight of 284.72 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one
PubChem CID135371362
Molecular FormulaC13H14ClFN2O2
Molecular Weight284.72 g/mol
Exact Mass284.07
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one
SMILESCC(C)Cn1c(Cc2c(F)cccc2Cl)noc1=O
InChIInChI=1S/C13H14ClFN2O2/c1-8(2)7-17-12(16-19-13(17)18)6-9-10(14)4-3-5-11(9)15/h3-5,8H,6-7H2,1-2H3
InChIKeyVWSQCNCDTAFKNU-UHFFFAOYSA-N
XLogP2.88
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methyl]-4-(methoxymethyl)-1,2,4-oxadiazol-5-one
CID 135369026
3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one
CID 135368934
3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one
CID 135368878
3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
CID 142465600
3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one
CID 159522457
3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one
CID 135369021
3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
CID 135368950
3-(bromomethyl)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115400118
5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one
CID 167496199
(1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104880512
4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81068088
5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one
CID 171482317

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one (CID 135371362) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one is CC(C)Cn1c(Cc2c(F)cccc2Cl)noc1=O.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one?
The InChIKey is VWSQCNCDTAFKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O2/c1-8(2)7-17-12(16-19-13(17)18)6-9-10(14)4-3-5-11(9)15/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one?
3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one has a molecular weight of 284.72 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135371362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).