3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline

C10H9F2N3O2 — CID 170566578

IUPAC3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
SMILESCOc1c(N)cccc1-c1noc(C(F)F)n1
InChIInChI=1S/C10H9F2N3O2/c1-16-7-5(3-2-4-6(7)13)9-14-10(8(11)12)17-15-9/h2-4,8H,13H2,1H3
InChIKeyXYZRWXBHXLXOAZ-UHFFFAOYSA-N
MW241.20 g/mol
LogP2.27
Rot. Bonds3

About 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline

3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline (PubChem CID 170566578) has the molecular formula C10H9F2N3O2 and a molecular weight of 241.20 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
PubChem CID170566578
Molecular FormulaC10H9F2N3O2
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
SMILESCOc1c(N)cccc1-c1noc(C(F)F)n1
InChIInChI=1S/C10H9F2N3O2/c1-16-7-5(3-2-4-6(7)13)9-14-10(8(11)12)17-15-9/h2-4,8H,13H2,1H3
InChIKeyXYZRWXBHXLXOAZ-UHFFFAOYSA-N
XLogP2.27
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline?
The IUPAC name of 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline (CID 170566578) is 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline?
The canonical SMILES for 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline is COc1c(N)cccc1-c1noc(C(F)F)n1.
What is the InChIKey of 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline?
The InChIKey is XYZRWXBHXLXOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O2/c1-16-7-5(3-2-4-6(7)13)9-14-10(8(11)12)17-15-9/h2-4,8H,13H2,1H3.
What are the key properties of 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline?
3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline has a molecular weight of 241.20 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline is sourced from PubChem (CID 170566578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).