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

C12H11F2NO — CID 103579084

IUPAC2,4-difluoro-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H11F2NO/c1-3-9(4-2)15-12(16)10-6-5-8(13)7-11(10)14/h1,5-7,9H,4H2,2H3,(H,15,16)
InChIKeyZXGGNBQVJKHBHS-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.11
Rot. Bonds3

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

2,4-difluoro-N-pent-1-yn-3-ylbenzamide (PubChem CID 103579084) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 2,4-difluoro-N-pent-1-yn-3-ylbenzamide.

Molecular Properties

Compound Name2,4-difluoro-N-pent-1-yn-3-ylbenzamide
PubChem CID103579084
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name2,4-difluoro-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H11F2NO/c1-3-9(4-2)15-12(16)10-6-5-8(13)7-11(10)14/h1,5-7,9H,4H2,2H3,(H,15,16)
InChIKeyZXGGNBQVJKHBHS-UHFFFAOYSA-N
XLogP2.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4-difluoro-N-pent-1-yn-3-ylbenzamide 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

2,4-difluoro-N-hex-1-yn-3-ylbenzamide
CID 103528717
2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide
CID 103579485
2,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 93032270
2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide
CID 103579381
2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide
CID 106223425
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-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide
CID 103578921
N-(1-aminopropan-2-yl)-2,4-difluorobenzamide
CID 63731532
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266
2-amino-5-hydroxy-N-pent-1-yn-3-ylbenzamide
CID 106223358
2-iodo-N-pent-1-yn-3-ylbenzamide
CID 103579350

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-pent-1-yn-3-ylbenzamide?
The IUPAC name of 2,4-difluoro-N-pent-1-yn-3-ylbenzamide (CID 103579084) is 2,4-difluoro-N-pent-1-yn-3-ylbenzamide.
What is the SMILES notation for 2,4-difluoro-N-pent-1-yn-3-ylbenzamide?
The canonical SMILES for 2,4-difluoro-N-pent-1-yn-3-ylbenzamide is C#CC(CC)NC(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-pent-1-yn-3-ylbenzamide?
The InChIKey is ZXGGNBQVJKHBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c1-3-9(4-2)15-12(16)10-6-5-8(13)7-11(10)14/h1,5-7,9H,4H2,2H3,(H,15,16).
What are the key properties of 2,4-difluoro-N-pent-1-yn-3-ylbenzamide?
2,4-difluoro-N-pent-1-yn-3-ylbenzamide has a molecular weight of 223.22 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-pent-1-yn-3-ylbenzamide is sourced from PubChem (CID 103579084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).