5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide

C16H13Br2F2NO3 — CID 158616981

IUPAC5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(Br)ccc1F.O=C(O)c1cc(Br)ccc1F
InChIInChI=1S/C9H9BrFNO.C7H4BrFO2/c1-12(2)9(13)7-5-6(10)3-4-8(7)11;8-4-1-2-6(9)5(3-4)7(10)11/h3-5H,1-2H3;1-3H,(H,10,11)
InChIKeyHXMZPADBDXZSCC-UHFFFAOYSA-N
MW465.09 g/mol
LogP4.58
Rot. Bonds2

About 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide

5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide (PubChem CID 158616981) has the molecular formula C16H13Br2F2NO3 and a molecular weight of 465.09 g/mol. Its IUPAC name is 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide
PubChem CID158616981
Molecular FormulaC16H13Br2F2NO3
Molecular Weight465.09 g/mol
Exact Mass462.92
IUPAC Name5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(Br)ccc1F.O=C(O)c1cc(Br)ccc1F
InChIInChI=1S/C9H9BrFNO.C7H4BrFO2/c1-12(2)9(13)7-5-6(10)3-4-8(7)11;8-4-1-2-6(9)5(3-4)7(10)11/h3-5H,1-2H3;1-3H,(H,10,11)
InChIKeyHXMZPADBDXZSCC-UHFFFAOYSA-N
XLogP4.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.09
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide (CID 158616981) is 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(Br)ccc1F.O=C(O)c1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is HXMZPADBDXZSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO.C7H4BrFO2/c1-12(2)9(13)7-5-6(10)3-4-8(7)11;8-4-1-2-6(9)5(3-4)7(10)11/h3-5H,1-2H3;1-3H,(H,10,11).
What are the key properties of 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide?
5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 465.09 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 158616981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).