7-bromo-4,5-difluoro-3-methyl-1,2-benzoxazole

C8H4BrF2NO — CID 138518805

IUPAC7-bromo-4,5-difluoro-3-methyl-1,2-benzoxazole
SMILESCc1noc2c(Br)cc(F)c(F)c12
InChIInChI=1S/C8H4BrF2NO/c1-3-6-7(11)5(10)2-4(9)8(6)13-12-3/h2H,1H3
InChIKeyGKMFESDFSJTHDB-UHFFFAOYSA-N
MW248.03 g/mol
LogP3.18
Rot. Bonds

About 7-bromo-4,5-difluoro-3-methyl-1,2-benzoxazole

7-bromo-4,5-difluoro-3-methyl-1,2-benzoxazole (PubChem CID 138518805) has the molecular formula C8H4BrF2NO and a molecular weight of 248.03 g/mol. Its IUPAC name is 7-bromo-4,5-difluoro-3-methyl-1,2-benzoxazole.

Molecular Properties

Compound Name7-bromo-4,5-difluoro-3-methyl-1,2-benzoxazole
PubChem CID138518805
Molecular FormulaC8H4BrF2NO
Molecular Weight248.03 g/mol
Exact Mass246.94
IUPAC Name7-bromo-4,5-difluoro-3-methyl-1,2-benzoxazole
SMILESCc1noc2c(Br)cc(F)c(F)c12
InChIInChI=1S/C8H4BrF2NO/c1-3-6-7(11)5(10)2-4(9)8(6)13-12-3/h2H,1H3
InChIKeyGKMFESDFSJTHDB-UHFFFAOYSA-N
XLogP3.18
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.03
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4,5-difluoro-3-methyl-1,2-benzoxazole?
The IUPAC name of 7-bromo-4,5-difluoro-3-methyl-1,2-benzoxazole (CID 138518805) is 7-bromo-4,5-difluoro-3-methyl-1,2-benzoxazole.
What is the SMILES notation for 7-bromo-4,5-difluoro-3-methyl-1,2-benzoxazole?
The canonical SMILES for 7-bromo-4,5-difluoro-3-methyl-1,2-benzoxazole is Cc1noc2c(Br)cc(F)c(F)c12.
What is the InChIKey of 7-bromo-4,5-difluoro-3-methyl-1,2-benzoxazole?
The InChIKey is GKMFESDFSJTHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2NO/c1-3-6-7(11)5(10)2-4(9)8(6)13-12-3/h2H,1H3.
What are the key properties of 7-bromo-4,5-difluoro-3-methyl-1,2-benzoxazole?
7-bromo-4,5-difluoro-3-methyl-1,2-benzoxazole has a molecular weight of 248.03 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4,5-difluoro-3-methyl-1,2-benzoxazole is sourced from PubChem (CID 138518805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).