5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole

C13H13ClF2N2O2 — CID 175189888

IUPAC5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole
SMILESCC(C)(C)Oc1cccc(-c2noc(C(F)(F)Cl)n2)c1
InChIInChI=1S/C13H13ClF2N2O2/c1-12(2,3)19-9-6-4-5-8(7-9)10-17-11(20-18-10)13(14,15)16/h4-7H,1-3H3
InChIKeyPPKDKCSGNNSALC-UHFFFAOYSA-N
MW302.71 g/mol
LogP4.20
Rot. Bonds3

About 5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole

5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole (PubChem CID 175189888) has the molecular formula C13H13ClF2N2O2 and a molecular weight of 302.71 g/mol. Its IUPAC name is 5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole
PubChem CID175189888
Molecular FormulaC13H13ClF2N2O2
Molecular Weight302.71 g/mol
Exact Mass302.06
IUPAC Name5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole
SMILESCC(C)(C)Oc1cccc(-c2noc(C(F)(F)Cl)n2)c1
InChIInChI=1S/C13H13ClF2N2O2/c1-12(2,3)19-9-6-4-5-8(7-9)10-17-11(20-18-10)13(14,15)16/h4-7H,1-3H3
InChIKeyPPKDKCSGNNSALC-UHFFFAOYSA-N
XLogP4.20
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole (CID 175189888) is 5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole is CC(C)(C)Oc1cccc(-c2noc(C(F)(F)Cl)n2)c1.
What is the InChIKey of 5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is PPKDKCSGNNSALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O2/c1-12(2,3)19-9-6-4-5-8(7-9)10-17-11(20-18-10)13(14,15)16/h4-7H,1-3H3.
What are the key properties of 5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole?
5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 302.71 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 175189888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).