2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide

C13H14F2N2O — CID 106223518

IUPAC2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide
SMILESC#CC(CCC)NC(=O)c1cc(F)c(F)cc1N
InChIInChI=1S/C13H14F2N2O/c1-3-5-8(4-2)17-13(18)9-6-10(14)11(15)7-12(9)16/h2,6-8H,3,5,16H2,1H3,(H,17,18)
InChIKeySHXWHNMZVSNWGA-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.08
Rot. Bonds4

About 2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide

2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide (PubChem CID 106223518) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide.

Molecular Properties

Compound Name2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide
PubChem CID106223518
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide
SMILESC#CC(CCC)NC(=O)c1cc(F)c(F)cc1N
InChIInChI=1S/C13H14F2N2O/c1-3-5-8(4-2)17-13(18)9-6-10(14)11(15)7-12(9)16/h2,6-8H,3,5,16H2,1H3,(H,17,18)
InChIKeySHXWHNMZVSNWGA-UHFFFAOYSA-N
XLogP2.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-amino-4,5-difluoro-N-hex-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-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide
CID 106223425
5-amino-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223460
3-amino-4-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223471
2,4-difluoro-N-hex-1-yn-3-ylbenzamide
CID 103528717
4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 103528497
4-amino-N-hex-1-yn-3-yl-2-methylbenzamide
CID 106223497
5-fluoro-N-hex-1-yn-3-yl-2-hydroxybenzamide
CID 103529109
4-amino-N-hex-1-yn-3-yl-3-methylbenzamide
CID 114160341
2-fluoro-N-hex-1-yn-3-yl-3-methylbenzamide
CID 103528693
2-amino-4,5-difluoro-N-(4-hydroxybutan-2-yl)benzamide
CID 83177939
3-amino-N-hex-1-yn-3-yl-5-methylbenzamide
CID 114160355
3-amino-N-hex-1-yn-3-ylbenzamide
CID 106223490

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide?
The IUPAC name of 2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide (CID 106223518) is 2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide.
What is the SMILES notation for 2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide?
The canonical SMILES for 2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide is C#CC(CCC)NC(=O)c1cc(F)c(F)cc1N.
What is the InChIKey of 2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide?
The InChIKey is SHXWHNMZVSNWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-3-5-8(4-2)17-13(18)9-6-10(14)11(15)7-12(9)16/h2,6-8H,3,5,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide?
2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide has a molecular weight of 252.26 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide is sourced from PubChem (CID 106223518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).