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

C16H17ClF2N2O2 — CID 142465600

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1CC1CCC(F)CC1
InChIInChI=1S/C16H17ClF2N2O2/c17-13-2-1-3-14(19)12(13)8-15-20-23-16(22)21(15)9-10-4-6-11(18)7-5-10/h1-3,10-11H,4-9H2
InChIKeyXMLZRXJMIJBCBC-UHFFFAOYSA-N
MW342.77 g/mol
LogP3.75
Rot. Bonds4

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

3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 142465600) has the molecular formula C16H17ClF2N2O2 and a molecular weight of 342.77 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID142465600
Molecular FormulaC16H17ClF2N2O2
Molecular Weight342.77 g/mol
Exact Mass342.09
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1CC1CCC(F)CC1
InChIInChI=1S/C16H17ClF2N2O2/c17-13-2-1-3-14(19)12(13)8-15-20-23-16(22)21(15)9-10-4-6-11(18)7-5-10/h1-3,10-11H,4-9H2
InChIKeyXMLZRXJMIJBCBC-UHFFFAOYSA-N
XLogP3.75
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one
CID 135368878
3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one
CID 135371362
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-(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
5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 175547921
5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one
CID 171482317
4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one
CID 90022646
[5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593104
5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one
CID 167496199

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one (CID 142465600) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one is O=c1onc(Cc2c(F)cccc2Cl)n1CC1CCC(F)CC1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is XMLZRXJMIJBCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N2O2/c17-13-2-1-3-14(19)12(13)8-15-20-23-16(22)21(15)9-10-4-6-11(18)7-5-10/h1-3,10-11H,4-9H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one?
3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 342.77 g/mol, XLogP of 3.75, 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-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 142465600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).