3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide

C11H10BrFN2O — CID 62091701

IUPAC3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide
SMILESCC(CC#N)NC(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C11H10BrFN2O/c1-7(2-3-14)15-11(16)8-4-9(12)6-10(13)5-8/h4-7H,2H2,1H3,(H,15,16)
InChIKeyFNYKYSPMNVOZOJ-UHFFFAOYSA-N
MW285.12 g/mol
LogP2.62
Rot. Bonds3

About 3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide

3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide (PubChem CID 62091701) has the molecular formula C11H10BrFN2O and a molecular weight of 285.12 g/mol. Its IUPAC name is 3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide
PubChem CID62091701
Molecular FormulaC11H10BrFN2O
Molecular Weight285.12 g/mol
Exact Mass284.00
IUPAC Name3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide
SMILESCC(CC#N)NC(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C11H10BrFN2O/c1-7(2-3-14)15-11(16)8-4-9(12)6-10(13)5-8/h4-7H,2H2,1H3,(H,15,16)
InChIKeyFNYKYSPMNVOZOJ-UHFFFAOYSA-N
XLogP2.62
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-N-(1-cyanopropan-2-yl)-5-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

3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide
CID 99605664
3-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 43476832
3-bromo-5-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)benzamide
CID 113264397
3-bromo-5-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79246230
5-bromo-N-(1-cyanopropan-2-yl)-2-fluorobenzamide
CID 55135191
4-bromo-N-(1-cyanopropan-2-yl)-3-hydroxybenzamide
CID 103872840
3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide
CID 114177786
2-amino-N-(1-cyanopropan-2-yl)-5-fluorobenzamide
CID 62093542
2-bromo-N-(1-cyanopropan-2-yl)-6-fluorobenzamide
CID 115678854
3,5-dibromo-N-[(2S)-1-hydroxypropan-2-yl]benzamide
CID 103909357
N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide
CID 62090267
N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide
CID 55104035

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide?
The IUPAC name of 3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide (CID 62091701) is 3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide is CC(CC#N)NC(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of 3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide?
The InChIKey is FNYKYSPMNVOZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O/c1-7(2-3-14)15-11(16)8-4-9(12)6-10(13)5-8/h4-7H,2H2,1H3,(H,15,16).
What are the key properties of 3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide?
3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide has a molecular weight of 285.12 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide is sourced from PubChem (CID 62091701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).