4-bromo-5-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazol-3-amine

C9H2BrF5N2O — CID 79555618

IUPAC4-bromo-5-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazol-3-amine
SMILESNc1noc(-c2c(F)c(F)c(F)c(F)c2F)c1Br
InChIInChI=1S/C9H2BrF5N2O/c10-2-8(18-17-9(2)16)1-3(11)5(13)7(15)6(14)4(1)12/h(H2,16,17)
InChIKeyDQOUHFSHEYFOKH-UHFFFAOYSA-N
MW329.02 g/mol
LogP3.38
Rot. Bonds1

About 4-bromo-5-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazol-3-amine

4-bromo-5-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazol-3-amine (PubChem CID 79555618) has the molecular formula C9H2BrF5N2O and a molecular weight of 329.02 g/mol. Its IUPAC name is 4-bromo-5-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-bromo-5-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazol-3-amine
PubChem CID79555618
Molecular FormulaC9H2BrF5N2O
Molecular Weight329.02 g/mol
Exact Mass327.93
IUPAC Name4-bromo-5-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazol-3-amine
SMILESNc1noc(-c2c(F)c(F)c(F)c(F)c2F)c1Br
InChIInChI=1S/C9H2BrF5N2O/c10-2-8(18-17-9(2)16)1-3(11)5(13)7(15)6(14)4(1)12/h(H2,16,17)
InChIKeyDQOUHFSHEYFOKH-UHFFFAOYSA-N
XLogP3.38
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.02
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazol-3-amine?
The IUPAC name of 4-bromo-5-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazol-3-amine (CID 79555618) is 4-bromo-5-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazol-3-amine.
What is the SMILES notation for 4-bromo-5-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazol-3-amine?
The canonical SMILES for 4-bromo-5-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazol-3-amine is Nc1noc(-c2c(F)c(F)c(F)c(F)c2F)c1Br.
What is the InChIKey of 4-bromo-5-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazol-3-amine?
The InChIKey is DQOUHFSHEYFOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2BrF5N2O/c10-2-8(18-17-9(2)16)1-3(11)5(13)7(15)6(14)4(1)12/h(H2,16,17).
What are the key properties of 4-bromo-5-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazol-3-amine?
4-bromo-5-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazol-3-amine has a molecular weight of 329.02 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazol-3-amine is sourced from PubChem (CID 79555618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).