4-bromo-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline

C10H7BrF3N3O — CID 55030976

IUPAC4-bromo-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(Br)cc1-c1nc(CC(F)(F)F)no1
InChIInChI=1S/C10H7BrF3N3O/c11-5-1-2-7(15)6(3-5)9-16-8(17-18-9)4-10(12,13)14/h1-3H,4,15H2
InChIKeyWZSARTJARMCDAP-UHFFFAOYSA-N
MW322.08 g/mol
LogP3.19
Rot. Bonds2

About 4-bromo-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline

4-bromo-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 55030976) has the molecular formula C10H7BrF3N3O and a molecular weight of 322.08 g/mol. Its IUPAC name is 4-bromo-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID55030976
Molecular FormulaC10H7BrF3N3O
Molecular Weight322.08 g/mol
Exact Mass320.97
IUPAC Name4-bromo-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(Br)cc1-c1nc(CC(F)(F)F)no1
InChIInChI=1S/C10H7BrF3N3O/c11-5-1-2-7(15)6(3-5)9-16-8(17-18-9)4-10(12,13)14/h1-3H,4,15H2
InChIKeyWZSARTJARMCDAP-UHFFFAOYSA-N
XLogP3.19
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.08
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-bromo-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 55030976) is 4-bromo-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-bromo-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(Br)cc1-c1nc(CC(F)(F)F)no1.
What is the InChIKey of 4-bromo-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is WZSARTJARMCDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N3O/c11-5-1-2-7(15)6(3-5)9-16-8(17-18-9)4-10(12,13)14/h1-3H,4,15H2.
What are the key properties of 4-bromo-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline?
4-bromo-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 322.08 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 55030976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).