3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole

C19H10F6N2O2 — CID 2727759

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole
SMILESCc1c(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)oc2ccccc12
InChIInChI=1S/C19H10F6N2O2/c1-9-13-4-2-3-5-14(13)28-15(9)17-26-16(27-29-17)10-6-11(18(20,21)22)8-12(7-10)19(23,24)25/h2-8H,1H3
InChIKeyYKJXVMCJIXHLSC-UHFFFAOYSA-N
MW412.29 g/mol
LogP6.50
Rot. Bonds2

About 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole

3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole (PubChem CID 2727759) has the molecular formula C19H10F6N2O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole
PubChem CID2727759
Molecular FormulaC19H10F6N2O2
Molecular Weight412.29 g/mol
Exact Mass412.06
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole
SMILESCc1c(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)oc2ccccc12
InChIInChI=1S/C19H10F6N2O2/c1-9-13-4-2-3-5-14(13)28-15(9)17-26-16(27-29-17)10-6-11(18(20,21)22)8-12(7-10)19(23,24)25/h2-8H,1H3
InChIKeyYKJXVMCJIXHLSC-UHFFFAOYSA-N
XLogP6.50
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole (CID 2727759) is 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole is Cc1c(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)oc2ccccc12.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole?
The InChIKey is YKJXVMCJIXHLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6N2O2/c1-9-13-4-2-3-5-14(13)28-15(9)17-26-16(27-29-17)10-6-11(18(20,21)22)8-12(7-10)19(23,24)25/h2-8H,1H3.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole?
3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole has a molecular weight of 412.29 g/mol, XLogP of 6.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 2727759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).