2,6-dichloro-4-[2-[[3-(trifluoromethoxy)phenyl]methyl]-5H-1,2,4-oxadiazol-5-yl]phenol

C16H11Cl2F3N2O3 — CID 66909968

IUPAC2,6-dichloro-4-[2-[[3-(trifluoromethoxy)phenyl]methyl]-5H-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1c(Cl)cc(C2N=CN(Cc3cccc(OC(F)(F)F)c3)O2)cc1Cl
InChIInChI=1S/C16H11Cl2F3N2O3/c17-12-5-10(6-13(18)14(12)24)15-22-8-23(26-15)7-9-2-1-3-11(4-9)25-16(19,20)21/h1-6,8,15,24H,7H2
InChIKeyHSPGPASLBDVDPZ-UHFFFAOYSA-N
MW407.18 g/mol
LogP5.07
Rot. Bonds4

About 2,6-dichloro-4-[2-[[3-(trifluoromethoxy)phenyl]methyl]-5H-1,2,4-oxadiazol-5-yl]phenol

2,6-dichloro-4-[2-[[3-(trifluoromethoxy)phenyl]methyl]-5H-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 66909968) has the molecular formula C16H11Cl2F3N2O3 and a molecular weight of 407.18 g/mol. Its IUPAC name is 2,6-dichloro-4-[2-[[3-(trifluoromethoxy)phenyl]methyl]-5H-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2,6-dichloro-4-[2-[[3-(trifluoromethoxy)phenyl]methyl]-5H-1,2,4-oxadiazol-5-yl]phenol
PubChem CID66909968
Molecular FormulaC16H11Cl2F3N2O3
Molecular Weight407.18 g/mol
Exact Mass406.01
IUPAC Name2,6-dichloro-4-[2-[[3-(trifluoromethoxy)phenyl]methyl]-5H-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1c(Cl)cc(C2N=CN(Cc3cccc(OC(F)(F)F)c3)O2)cc1Cl
InChIInChI=1S/C16H11Cl2F3N2O3/c17-12-5-10(6-13(18)14(12)24)15-22-8-23(26-15)7-9-2-1-3-11(4-9)25-16(19,20)21/h1-6,8,15,24H,7H2
InChIKeyHSPGPASLBDVDPZ-UHFFFAOYSA-N
XLogP5.07
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.18
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[2-[[3-(trifluoromethoxy)phenyl]methyl]-5H-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2,6-dichloro-4-[2-[[3-(trifluoromethoxy)phenyl]methyl]-5H-1,2,4-oxadiazol-5-yl]phenol (CID 66909968) is 2,6-dichloro-4-[2-[[3-(trifluoromethoxy)phenyl]methyl]-5H-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2,6-dichloro-4-[2-[[3-(trifluoromethoxy)phenyl]methyl]-5H-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2,6-dichloro-4-[2-[[3-(trifluoromethoxy)phenyl]methyl]-5H-1,2,4-oxadiazol-5-yl]phenol is Oc1c(Cl)cc(C2N=CN(Cc3cccc(OC(F)(F)F)c3)O2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[2-[[3-(trifluoromethoxy)phenyl]methyl]-5H-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is HSPGPASLBDVDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O3/c17-12-5-10(6-13(18)14(12)24)15-22-8-23(26-15)7-9-2-1-3-11(4-9)25-16(19,20)21/h1-6,8,15,24H,7H2.
What are the key properties of 2,6-dichloro-4-[2-[[3-(trifluoromethoxy)phenyl]methyl]-5H-1,2,4-oxadiazol-5-yl]phenol?
2,6-dichloro-4-[2-[[3-(trifluoromethoxy)phenyl]methyl]-5H-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 407.18 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[2-[[3-(trifluoromethoxy)phenyl]methyl]-5H-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 66909968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).