2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide

C12H8F5NO — CID 114160990

IUPAC2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H8F5NO/c1-3-5(4-2)18-12(19)6-7(13)9(15)11(17)10(16)8(6)14/h1,5H,4H2,2H3,(H,18,19)
InChIKeyVTATUAYOUYHUMO-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.52
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide

2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide (PubChem CID 114160990) has the molecular formula C12H8F5NO and a molecular weight of 277.19 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide
PubChem CID114160990
Molecular FormulaC12H8F5NO
Molecular Weight277.19 g/mol
Exact Mass277.05
IUPAC Name2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H8F5NO/c1-3-5(4-2)18-12(19)6-7(13)9(15)11(17)10(16)8(6)14/h1,5H,4H2,2H3,(H,18,19)
InChIKeyVTATUAYOUYHUMO-UHFFFAOYSA-N
XLogP2.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide
CID 103579049
2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide
CID 106223425
2,4-difluoro-N-pent-1-yn-3-ylbenzamide
CID 103579084
N-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide
CID 106231075
3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide
CID 103579091
2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide
CID 103579381
3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide
CID 103579335
2-(methylamino)-N-pent-1-yn-3-ylacetamide
CID 106230235
2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide
CID 99794491
2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide
CID 103579485
2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide
CID 60697788
2-iodo-N-pent-1-yn-3-ylbenzamide
CID 103579350

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide (CID 114160990) is 2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide is C#CC(CC)NC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide?
The InChIKey is VTATUAYOUYHUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5NO/c1-3-5(4-2)18-12(19)6-7(13)9(15)11(17)10(16)8(6)14/h1,5H,4H2,2H3,(H,18,19).
What are the key properties of 2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide?
2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide has a molecular weight of 277.19 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide is sourced from PubChem (CID 114160990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).