1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one

C15H13F5O — CID 24773081

IUPAC1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one
SMILESCCCCCCC#CC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H13F5O/c1-2-3-4-5-6-7-8-9(21)10-11(16)13(18)15(20)14(19)12(10)17/h2-6H2,1H3
InChIKeyXAIYGJYICJGQCW-UHFFFAOYSA-N
MW304.26 g/mol
LogP4.54
Rot. Bonds5

About 1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one

1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one (PubChem CID 24773081) has the molecular formula C15H13F5O and a molecular weight of 304.26 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one
PubChem CID24773081
Molecular FormulaC15H13F5O
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one
SMILESCCCCCCC#CC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H13F5O/c1-2-3-4-5-6-7-8-9(21)10-11(16)13(18)15(20)14(19)12(10)17/h2-6H2,1H3
InChIKeyXAIYGJYICJGQCW-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

heptadec-2-ynoic acid
CID 22600366
undec-3-yn-2-one
CID 15626863
1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one
CID 102169250
pentadec-8-yn-7-one
CID 10846701
tetradec-7-yn-6-one
CID 12537067
carbonic acid;tetradec-7-yne
CID 90353944
1-(2-bromophenyl)pentadec-2-yn-1-one
CID 162740011
1-trimethylsilylundec-2-yn-1-one
CID 14026722
2,2-dimethyltridec-4-yn-3-one
CID 15174370
1-trimethylsilylheptadeca-1,4-diyn-3-one
CID 138980142
1-(cyclohexen-1-yl)undec-2-yn-1-one
CID 175351861
henicos-8-yne
CID 22224321

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one (CID 24773081) is 1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one is CCCCCCC#CC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one?
The InChIKey is XAIYGJYICJGQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F5O/c1-2-3-4-5-6-7-8-9(21)10-11(16)13(18)15(20)14(19)12(10)17/h2-6H2,1H3.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one?
1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one has a molecular weight of 304.26 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one is sourced from PubChem (CID 24773081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).