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

C12H15BrFNO3 — CID 107951282

IUPAC3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide
SMILESCOC(OC)C(C)NC(=O)c1cccc(Br)c1F
InChIInChI=1S/C12H15BrFNO3/c1-7(12(17-2)18-3)15-11(16)8-5-4-6-9(13)10(8)14/h4-7,12H,1-3H3,(H,15,16)
InChIKeyREUIHHRCWMZLIU-UHFFFAOYSA-N
MW320.16 g/mol
LogP2.33
Rot. Bonds5

About 3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide

3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide (PubChem CID 107951282) has the molecular formula C12H15BrFNO3 and a molecular weight of 320.16 g/mol. Its IUPAC name is 3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide
PubChem CID107951282
Molecular FormulaC12H15BrFNO3
Molecular Weight320.16 g/mol
Exact Mass319.02
IUPAC Name3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide
SMILESCOC(OC)C(C)NC(=O)c1cccc(Br)c1F
InChIInChI=1S/C12H15BrFNO3/c1-7(12(17-2)18-3)15-11(16)8-5-4-6-9(13)10(8)14/h4-7,12H,1-3H3,(H,15,16)
InChIKeyREUIHHRCWMZLIU-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'}

Analyze 3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide
CID 114559290
2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide
CID 107982303
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]propanoic acid
CID 107949095
3-bromo-N-(1-cyclopropylethyl)-2-fluorobenzamide
CID 106544366
3-bromo-2-fluoro-N-(6-methylheptan-2-yl)benzamide
CID 107951723
2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide
CID 107939092
3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide
CID 107956694
N-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide
CID 114030618
3-bromo-N-[1-(3-bromophenyl)ethyl]-2-fluorobenzamide
CID 107951327
3-bromo-N-(1-bromo-4-methylpentan-3-yl)-2-fluorobenzamide
CID 106355254
3-bromo-2-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]benzamide
CID 106544298
3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide
CID 106547482

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide?
The IUPAC name of 3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide (CID 107951282) is 3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide is COC(OC)C(C)NC(=O)c1cccc(Br)c1F.
What is the InChIKey of 3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide?
The InChIKey is REUIHHRCWMZLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3/c1-7(12(17-2)18-3)15-11(16)8-5-4-6-9(13)10(8)14/h4-7,12H,1-3H3,(H,15,16).
What are the key properties of 3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide?
3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-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 3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide is sourced from PubChem (CID 107951282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).