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

C17H11ClF4N2O2 — CID 135368877

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C17H11ClF4N2O2/c18-13-6-3-7-14(19)11(13)8-15-23-26-16(25)24(15)9-10-4-1-2-5-12(10)17(20,21)22/h1-7H,8-9H2
InChIKeyAVCPPJYPVASBIG-UHFFFAOYSA-N
MW386.73 g/mol
LogP4.29
Rot. Bonds4

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

3-[(2-chloro-6-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one (PubChem CID 135368877) has the molecular formula C17H11ClF4N2O2 and a molecular weight of 386.73 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
PubChem CID135368877
Molecular FormulaC17H11ClF4N2O2
Molecular Weight386.73 g/mol
Exact Mass386.04
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C17H11ClF4N2O2/c18-13-6-3-7-14(19)11(13)8-15-23-26-16(25)24(15)9-10-4-1-2-5-12(10)17(20,21)22/h1-7H,8-9H2
InChIKeyAVCPPJYPVASBIG-UHFFFAOYSA-N
XLogP4.29
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.73
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one (CID 135368877) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one is O=c1onc(Cc2c(F)cccc2Cl)n1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is AVCPPJYPVASBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N2O2/c18-13-6-3-7-14(19)11(13)8-15-23-26-16(25)24(15)9-10-4-1-2-5-12(10)17(20,21)22/h1-7H,8-9H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one?
3-[(2-chloro-6-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 386.73 g/mol, XLogP of 4.29, 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-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135368877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).