3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide

C13H13BrFNO — CID 103707650

IUPAC3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide
SMILESC#CCC(CC)NC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H13BrFNO/c1-3-5-10(4-2)16-13(17)9-6-7-12(15)11(14)8-9/h1,6-8,10H,4-5H2,2H3,(H,16,17)
InChIKeyHIFPBAGIBHNNDV-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.12
Rot. Bonds4

About 3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide

3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide (PubChem CID 103707650) has the molecular formula C13H13BrFNO and a molecular weight of 298.16 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide
PubChem CID103707650
Molecular FormulaC13H13BrFNO
Molecular Weight298.16 g/mol
Exact Mass297.02
IUPAC Name3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide
SMILESC#CCC(CC)NC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H13BrFNO/c1-3-5-10(4-2)16-13(17)9-6-7-12(15)11(14)8-9/h1,6-8,10H,4-5H2,2H3,(H,16,17)
InChIKeyHIFPBAGIBHNNDV-UHFFFAOYSA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.12
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

3-fluoro-N-hex-5-yn-3-yl-4-nitrobenzamide
CID 113241245
6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide
CID 115749088
3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide
CID 115647116
3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide
CID 115660003
N-hex-5-yn-3-yl-4-propan-2-ylbenzamide
CID 115647299
N-hex-5-yn-3-yl-3,5-dimethylbenzamide
CID 115647283
N-(1-amino-4-methylpentan-2-yl)-3-bromo-4-fluorobenzamide
CID 103807055
4-(difluoromethoxy)-N-hex-5-yn-3-ylbenzamide
CID 113241242
N-(1-aminohexan-2-yl)-3-bromo-4-fluorobenzamide;hydrochloride
CID 119668140
methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
CID 103706697
5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide
CID 115761078
3,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920331

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide?
The IUPAC name of 3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide (CID 103707650) is 3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide is C#CCC(CC)NC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide?
The InChIKey is HIFPBAGIBHNNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO/c1-3-5-10(4-2)16-13(17)9-6-7-12(15)11(14)8-9/h1,6-8,10H,4-5H2,2H3,(H,16,17).
What are the key properties of 3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide?
3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide has a molecular weight of 298.16 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide is sourced from PubChem (CID 103707650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).