4-bromo-2,5-difluoro-3-methylbenzamide

C8H6BrF2NO — CID 59074181

IUPAC4-bromo-2,5-difluoro-3-methylbenzamide
SMILESCc1c(F)c(C(N)=O)cc(F)c1Br
InChIInChI=1S/C8H6BrF2NO/c1-3-6(9)5(10)2-4(7(3)11)8(12)13/h2H,1H3,(H2,12,13)
InChIKeyJRFYDIIVYQRAOP-UHFFFAOYSA-N
MW250.04 g/mol
LogP2.13
Rot. Bonds1

About 4-bromo-2,5-difluoro-3-methylbenzamide

4-bromo-2,5-difluoro-3-methylbenzamide (PubChem CID 59074181) has the molecular formula C8H6BrF2NO and a molecular weight of 250.04 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-3-methylbenzamide.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-3-methylbenzamide
PubChem CID59074181
Molecular FormulaC8H6BrF2NO
Molecular Weight250.04 g/mol
Exact Mass248.96
IUPAC Name4-bromo-2,5-difluoro-3-methylbenzamide
SMILESCc1c(F)c(C(N)=O)cc(F)c1Br
InChIInChI=1S/C8H6BrF2NO/c1-3-6(9)5(10)2-4(7(3)11)8(12)13/h2H,1H3,(H2,12,13)
InChIKeyJRFYDIIVYQRAOP-UHFFFAOYSA-N
XLogP2.13
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.04
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-bromo-2,5-difluoro-3-methylbenzamide?
The IUPAC name of 4-bromo-2,5-difluoro-3-methylbenzamide (CID 59074181) is 4-bromo-2,5-difluoro-3-methylbenzamide.
What is the SMILES notation for 4-bromo-2,5-difluoro-3-methylbenzamide?
The canonical SMILES for 4-bromo-2,5-difluoro-3-methylbenzamide is Cc1c(F)c(C(N)=O)cc(F)c1Br.
What is the InChIKey of 4-bromo-2,5-difluoro-3-methylbenzamide?
The InChIKey is JRFYDIIVYQRAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO/c1-3-6(9)5(10)2-4(7(3)11)8(12)13/h2H,1H3,(H2,12,13).
What are the key properties of 4-bromo-2,5-difluoro-3-methylbenzamide?
4-bromo-2,5-difluoro-3-methylbenzamide has a molecular weight of 250.04 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-3-methylbenzamide is sourced from PubChem (CID 59074181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).