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

C12H12F2N2O — CID 106223425

IUPAC2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1cc(F)c(F)cc1N
InChIInChI=1S/C12H12F2N2O/c1-3-7(4-2)16-12(17)8-5-9(13)10(14)6-11(8)15/h1,5-7H,4,15H2,2H3,(H,16,17)
InChIKeyNGCLSQYRBJXHEB-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.69
Rot. Bonds3

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

2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide (PubChem CID 106223425) has the molecular formula C12H12F2N2O and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide.

Molecular Properties

Compound Name2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide
PubChem CID106223425
Molecular FormulaC12H12F2N2O
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC Name2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1cc(F)c(F)cc1N
InChIInChI=1S/C12H12F2N2O/c1-3-7(4-2)16-12(17)8-5-9(13)10(14)6-11(8)15/h1,5-7H,4,15H2,2H3,(H,16,17)
InChIKeyNGCLSQYRBJXHEB-UHFFFAOYSA-N
XLogP1.69
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.69
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'}

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Related Compounds

2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide
CID 106223518
2,4-difluoro-N-pent-1-yn-3-ylbenzamide
CID 103579084
2-amino-5-hydroxy-N-pent-1-yn-3-ylbenzamide
CID 106223358
2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide
CID 103579381
2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide
CID 103579485
2-amino-4,5-difluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide
CID 94334111
2-amino-4,5-difluoro-N-(4-hydroxybutan-2-yl)benzamide
CID 83177939
2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide
CID 106223380
2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide
CID 114160990
5-amino-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223460
3-amino-2-methoxy-N-pent-1-yn-3-ylbenzamide
CID 106223392
2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide
CID 103578921

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide?
The IUPAC name of 2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide (CID 106223425) is 2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide.
What is the SMILES notation for 2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide?
The canonical SMILES for 2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide is C#CC(CC)NC(=O)c1cc(F)c(F)cc1N.
What is the InChIKey of 2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide?
The InChIKey is NGCLSQYRBJXHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O/c1-3-7(4-2)16-12(17)8-5-9(13)10(14)6-11(8)15/h1,5-7H,4,15H2,2H3,(H,16,17).
What are the key properties of 2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide?
2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide has a molecular weight of 238.24 g/mol, XLogP of 1.69, 3 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-pent-1-yn-3-ylbenzamide is sourced from PubChem (CID 106223425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).