1-(2,4,6-trifluorophenyl)but-3-yn-1-one

C10H5F3O — CID 114961965

IUPAC1-(2,4,6-trifluorophenyl)but-3-yn-1-one
SMILESC#CCC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C10H5F3O/c1-2-3-9(14)10-7(12)4-6(11)5-8(10)13/h1,4-5H,3H2
InChIKeySNDRYOUUSBCNGP-UHFFFAOYSA-N
MW198.14 g/mol
LogP2.31
Rot. Bonds2

About 1-(2,4,6-trifluorophenyl)but-3-yn-1-one

1-(2,4,6-trifluorophenyl)but-3-yn-1-one (PubChem CID 114961965) has the molecular formula C10H5F3O and a molecular weight of 198.14 g/mol. Its IUPAC name is 1-(2,4,6-trifluorophenyl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(2,4,6-trifluorophenyl)but-3-yn-1-one
PubChem CID114961965
Molecular FormulaC10H5F3O
Molecular Weight198.14 g/mol
Exact Mass198.03
IUPAC Name1-(2,4,6-trifluorophenyl)but-3-yn-1-one
SMILESC#CCC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C10H5F3O/c1-2-3-9(14)10-7(12)4-6(11)5-8(10)13/h1,4-5H,3H2
InChIKeySNDRYOUUSBCNGP-UHFFFAOYSA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluorophenyl)but-3-yn-1-one
CID 63661122
2-(2-chlorophenyl)-1-(2,4,6-trifluorophenyl)ethanone
CID 43160565
1-(2,4,6-trifluorophenyl)hexan-1-one
CID 43160560
2-ethoxy-1-(2,4,6-trifluorophenyl)ethanone
CID 115782948
1-(2,4,6-trimethylphenyl)but-3-yn-1-one
CID 114962026
1-(5-fluoro-2-pyridinyl)but-3-yn-1-one
CID 79722226
3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one
CID 114969576
1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one
CID 114962072
2-cyclohexyl-1-(2,4,6-trifluorophenyl)ethanone
CID 43338505
1-(5-fluoro-1-benzothiophen-2-yl)but-3-yn-1-one
CID 105076300
3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one
CID 163196629
2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone
CID 131094732

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trifluorophenyl)but-3-yn-1-one?
The IUPAC name of 1-(2,4,6-trifluorophenyl)but-3-yn-1-one (CID 114961965) is 1-(2,4,6-trifluorophenyl)but-3-yn-1-one.
What is the SMILES notation for 1-(2,4,6-trifluorophenyl)but-3-yn-1-one?
The canonical SMILES for 1-(2,4,6-trifluorophenyl)but-3-yn-1-one is C#CCC(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 1-(2,4,6-trifluorophenyl)but-3-yn-1-one?
The InChIKey is SNDRYOUUSBCNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3O/c1-2-3-9(14)10-7(12)4-6(11)5-8(10)13/h1,4-5H,3H2.
What are the key properties of 1-(2,4,6-trifluorophenyl)but-3-yn-1-one?
1-(2,4,6-trifluorophenyl)but-3-yn-1-one has a molecular weight of 198.14 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trifluorophenyl)but-3-yn-1-one is sourced from PubChem (CID 114961965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).