[3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol

C13H9Cl3N2O3 — CID 71201392

IUPAC[3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol
SMILESCc1c(-c2nnc(C(Cl)(Cl)Cl)o2)oc2cc(CO)ccc12
InChIInChI=1S/C13H9Cl3N2O3/c1-6-8-3-2-7(5-19)4-9(8)20-10(6)11-17-18-12(21-11)13(14,15)16/h2-4,19H,5H2,1H3
InChIKeyKKSWKHNEZNQHEW-UHFFFAOYSA-N
MW347.59 g/mol
LogP4.11
Rot. Bonds2

About [3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol

[3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol (PubChem CID 71201392) has the molecular formula C13H9Cl3N2O3 and a molecular weight of 347.59 g/mol. Its IUPAC name is [3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol.

Molecular Properties

Compound Name[3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol
PubChem CID71201392
Molecular FormulaC13H9Cl3N2O3
Molecular Weight347.59 g/mol
Exact Mass345.97
IUPAC Name[3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol
SMILESCc1c(-c2nnc(C(Cl)(Cl)Cl)o2)oc2cc(CO)ccc12
InChIInChI=1S/C13H9Cl3N2O3/c1-6-8-3-2-7(5-19)4-9(8)20-10(6)11-17-18-12(21-11)13(14,15)16/h2-4,19H,5H2,1H3
InChIKeyKKSWKHNEZNQHEW-UHFFFAOYSA-N
XLogP4.11
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol?
The IUPAC name of [3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol (CID 71201392) is [3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol.
What is the SMILES notation for [3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol?
The canonical SMILES for [3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol is Cc1c(-c2nnc(C(Cl)(Cl)Cl)o2)oc2cc(CO)ccc12.
What is the InChIKey of [3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol?
The InChIKey is KKSWKHNEZNQHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O3/c1-6-8-3-2-7(5-19)4-9(8)20-10(6)11-17-18-12(21-11)13(14,15)16/h2-4,19H,5H2,1H3.
What are the key properties of [3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol?
[3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol has a molecular weight of 347.59 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-6-yl]methanol is sourced from PubChem (CID 71201392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).