2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide

C12H15BrFNO3 — CID 114559290

IUPAC2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide
SMILESCOC(OC)C(C)NC(=O)c1c(F)cccc1Br
InChIInChI=1S/C12H15BrFNO3/c1-7(12(17-2)18-3)15-11(16)10-8(13)5-4-6-9(10)14/h4-7,12H,1-3H3,(H,15,16)
InChIKeyFMPIKMOGLCWDQF-UHFFFAOYSA-N
MW320.16 g/mol
LogP2.33
Rot. Bonds5

About 2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide

2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide (PubChem CID 114559290) has the molecular formula C12H15BrFNO3 and a molecular weight of 320.16 g/mol. Its IUPAC name is 2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide
PubChem CID114559290
Molecular FormulaC12H15BrFNO3
Molecular Weight320.16 g/mol
Exact Mass319.02
IUPAC Name2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide
SMILESCOC(OC)C(C)NC(=O)c1c(F)cccc1Br
InChIInChI=1S/C12H15BrFNO3/c1-7(12(17-2)18-3)15-11(16)10-8(13)5-4-6-9(10)14/h4-7,12H,1-3H3,(H,15,16)
InChIKeyFMPIKMOGLCWDQF-UHFFFAOYSA-N
XLogP2.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide
CID 107951282
(3R)-3-[(2-bromo-6-fluorobenzoyl)amino]butanoic acid
CID 167751934
2-bromo-6-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 103733626
2-bromo-N-[1-(3,4-difluorophenyl)ethyl]-6-fluorobenzamide
CID 115678201
2-bromo-N-(1-cyanopropan-2-yl)-6-fluorobenzamide
CID 115678854
methyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate
CID 114887659
2-bromo-N-[1-(2-chlorophenyl)ethyl]-6-fluorobenzamide
CID 115678186
2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856239
2-bromo-6-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 115678760
methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate
CID 115678601
2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide
CID 107982303
2-bromo-6-fluoro-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)benzamide
CID 115678737

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide?
The IUPAC name of 2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide (CID 114559290) is 2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide?
The canonical SMILES for 2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide is COC(OC)C(C)NC(=O)c1c(F)cccc1Br.
What is the InChIKey of 2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide?
The InChIKey is FMPIKMOGLCWDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3/c1-7(12(17-2)18-3)15-11(16)10-8(13)5-4-6-9(10)14/h4-7,12H,1-3H3,(H,15,16).
What are the key properties of 2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide?
2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide has a molecular weight of 320.16 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide is sourced from PubChem (CID 114559290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).