2,4-difluoro-N-hex-1-yn-3-ylbenzamide

C13H13F2NO — CID 103528717

IUPAC2,4-difluoro-N-hex-1-yn-3-ylbenzamide
SMILESC#CC(CCC)NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H13F2NO/c1-3-5-10(4-2)16-13(17)11-7-6-9(14)8-12(11)15/h2,6-8,10H,3,5H2,1H3,(H,16,17)
InChIKeyFITCQRYPQUPNOM-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.50
Rot. Bonds4

About 2,4-difluoro-N-hex-1-yn-3-ylbenzamide

2,4-difluoro-N-hex-1-yn-3-ylbenzamide (PubChem CID 103528717) has the molecular formula C13H13F2NO and a molecular weight of 237.25 g/mol. Its IUPAC name is 2,4-difluoro-N-hex-1-yn-3-ylbenzamide.

Molecular Properties

Compound Name2,4-difluoro-N-hex-1-yn-3-ylbenzamide
PubChem CID103528717
Molecular FormulaC13H13F2NO
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2,4-difluoro-N-hex-1-yn-3-ylbenzamide
SMILESC#CC(CCC)NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H13F2NO/c1-3-5-10(4-2)16-13(17)11-7-6-9(14)8-12(11)15/h2,6-8,10H,3,5H2,1H3,(H,16,17)
InChIKeyFITCQRYPQUPNOM-UHFFFAOYSA-N
XLogP2.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.50
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

2,4-difluoro-N-pent-1-yn-3-ylbenzamide
CID 103579084
4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 103528497
5-fluoro-N-hex-1-yn-3-yl-2-hydroxybenzamide
CID 103529109
2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide
CID 106223518
5-amino-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223460
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266
N-hex-1-yn-3-yl-2-hydroxy-4-methylbenzamide
CID 103528937
2-fluoro-N-hex-1-yn-3-yl-3-methylbenzamide
CID 103528693
2,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 93032270
4-amino-N-hex-1-yn-3-yl-2-methylbenzamide
CID 106223497
3-amino-4-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223471
4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide
CID 114161252

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-hex-1-yn-3-ylbenzamide?
The IUPAC name of 2,4-difluoro-N-hex-1-yn-3-ylbenzamide (CID 103528717) is 2,4-difluoro-N-hex-1-yn-3-ylbenzamide.
What is the SMILES notation for 2,4-difluoro-N-hex-1-yn-3-ylbenzamide?
The canonical SMILES for 2,4-difluoro-N-hex-1-yn-3-ylbenzamide is C#CC(CCC)NC(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-hex-1-yn-3-ylbenzamide?
The InChIKey is FITCQRYPQUPNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO/c1-3-5-10(4-2)16-13(17)11-7-6-9(14)8-12(11)15/h2,6-8,10H,3,5H2,1H3,(H,16,17).
What are the key properties of 2,4-difluoro-N-hex-1-yn-3-ylbenzamide?
2,4-difluoro-N-hex-1-yn-3-ylbenzamide has a molecular weight of 237.25 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-hex-1-yn-3-ylbenzamide is sourced from PubChem (CID 103528717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).