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

C9H5BrF2N2O — CID 117439381

IUPAC4-(2-bromo-3,4-difluorophenyl)-1,2-oxazol-5-amine
SMILESNc1oncc1-c1ccc(F)c(F)c1Br
InChIInChI=1S/C9H5BrF2N2O/c10-7-4(1-2-6(11)8(7)12)5-3-14-15-9(5)13/h1-3H,13H2
InChIKeyLIPXJZHNIBTQOW-UHFFFAOYSA-N
MW275.05 g/mol
LogP2.96
Rot. Bonds1

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

4-(2-bromo-3,4-difluorophenyl)-1,2-oxazol-5-amine (PubChem CID 117439381) has the molecular formula C9H5BrF2N2O and a molecular weight of 275.05 g/mol. Its IUPAC name is 4-(2-bromo-3,4-difluorophenyl)-1,2-oxazol-5-amine.

Molecular Properties

Compound Name4-(2-bromo-3,4-difluorophenyl)-1,2-oxazol-5-amine
PubChem CID117439381
Molecular FormulaC9H5BrF2N2O
Molecular Weight275.05 g/mol
Exact Mass273.96
IUPAC Name4-(2-bromo-3,4-difluorophenyl)-1,2-oxazol-5-amine
SMILESNc1oncc1-c1ccc(F)c(F)c1Br
InChIInChI=1S/C9H5BrF2N2O/c10-7-4(1-2-6(11)8(7)12)5-3-14-15-9(5)13/h1-3H,13H2
InChIKeyLIPXJZHNIBTQOW-UHFFFAOYSA-N
XLogP2.96
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.05
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3,4-difluorophenyl)-1,2-oxazol-5-amine?
The IUPAC name of 4-(2-bromo-3,4-difluorophenyl)-1,2-oxazol-5-amine (CID 117439381) is 4-(2-bromo-3,4-difluorophenyl)-1,2-oxazol-5-amine.
What is the SMILES notation for 4-(2-bromo-3,4-difluorophenyl)-1,2-oxazol-5-amine?
The canonical SMILES for 4-(2-bromo-3,4-difluorophenyl)-1,2-oxazol-5-amine is Nc1oncc1-c1ccc(F)c(F)c1Br.
What is the InChIKey of 4-(2-bromo-3,4-difluorophenyl)-1,2-oxazol-5-amine?
The InChIKey is LIPXJZHNIBTQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2N2O/c10-7-4(1-2-6(11)8(7)12)5-3-14-15-9(5)13/h1-3H,13H2.
What are the key properties of 4-(2-bromo-3,4-difluorophenyl)-1,2-oxazol-5-amine?
4-(2-bromo-3,4-difluorophenyl)-1,2-oxazol-5-amine has a molecular weight of 275.05 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3,4-difluorophenyl)-1,2-oxazol-5-amine is sourced from PubChem (CID 117439381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).