4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide

C11H8BrF2NO — CID 114389970

IUPAC4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide
SMILESC#CC(C)NC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C11H8BrF2NO/c1-3-6(2)15-11(16)10-8(13)4-7(12)5-9(10)14/h1,4-6H,2H3,(H,15,16)
InChIKeyXCUAKQQPSFXCQR-UHFFFAOYSA-N
MW288.09 g/mol
LogP2.48
Rot. Bonds2

About 4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide

4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide (PubChem CID 114389970) has the molecular formula C11H8BrF2NO and a molecular weight of 288.09 g/mol. Its IUPAC name is 4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide
PubChem CID114389970
Molecular FormulaC11H8BrF2NO
Molecular Weight288.09 g/mol
Exact Mass286.98
IUPAC Name4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide
SMILESC#CC(C)NC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C11H8BrF2NO/c1-3-6(2)15-11(16)10-8(13)4-7(12)5-9(10)14/h1,4-6H,2H3,(H,15,16)
InChIKeyXCUAKQQPSFXCQR-UHFFFAOYSA-N
XLogP2.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(1-bromopropan-2-yl)-2,6-difluorobenzamide
CID 114310689
5-bromo-N-but-3-yn-2-yl-2-chlorobenzamide
CID 114389823
4-bromo-N-(5-bromopentan-2-yl)-2,6-difluorobenzamide
CID 113276091
4-bromo-2,6-difluoro-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 75378516
4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide
CID 115686786
N-but-3-yn-2-yl-2-fluoro-6-methoxybenzamide
CID 114389675
4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 115687743
N-but-3-yn-2-yl-4-chloro-2-fluorobenzamide
CID 114390061
N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide
CID 107036265
4-bromo-N-(1-bromo-3-methoxypropan-2-yl)-2,6-difluorobenzamide
CID 114155269
4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide
CID 113496332
4-bromo-N-(1-bromo-4,4-dimethylpentan-3-yl)-2,6-difluorobenzamide
CID 106356219

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide?
The IUPAC name of 4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide (CID 114389970) is 4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide.
What is the SMILES notation for 4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide?
The canonical SMILES for 4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide is C#CC(C)NC(=O)c1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide?
The InChIKey is XCUAKQQPSFXCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NO/c1-3-6(2)15-11(16)10-8(13)4-7(12)5-9(10)14/h1,4-6H,2H3,(H,15,16).
What are the key properties of 4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide?
4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide has a molecular weight of 288.09 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide is sourced from PubChem (CID 114389970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).