1-(2,5-difluorophenyl)but-3-yn-1-one

C10H6F2O — CID 63661122

IUPAC1-(2,5-difluorophenyl)but-3-yn-1-one
SMILESC#CCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C10H6F2O/c1-2-3-10(13)8-6-7(11)4-5-9(8)12/h1,4-6H,3H2
InChIKeyLLKMDBZOPVEZKX-UHFFFAOYSA-N
MW180.15 g/mol
LogP2.17
Rot. Bonds2

About 1-(2,5-difluorophenyl)but-3-yn-1-one

1-(2,5-difluorophenyl)but-3-yn-1-one (PubChem CID 63661122) has the molecular formula C10H6F2O and a molecular weight of 180.15 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)but-3-yn-1-one
PubChem CID63661122
Molecular FormulaC10H6F2O
Molecular Weight180.15 g/mol
Exact Mass180.04
IUPAC Name1-(2,5-difluorophenyl)but-3-yn-1-one
SMILESC#CCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C10H6F2O/c1-2-3-10(13)8-6-7(11)4-5-9(8)12/h1,4-6H,3H2
InChIKeyLLKMDBZOPVEZKX-UHFFFAOYSA-N
XLogP2.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.15
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,5-difluorophenyl)but-3-yn-1-one 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

3-(2,5-difluorophenyl)-3-oxopropanal
CID 43114709
1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one
CID 114962072
1-(2,5-difluorophenyl)-4-hydroxybutan-1-one
CID 70946452
1-(2,5-difluorophenyl)-2-(phosphanylamino)pent-4-yn-1-one
CID 118401904
1-(2,5-difluorophenyl)-3-methylbut-3-en-1-one
CID 79177351
4-chloro-1-(2,5-difluorophenyl)butan-1-one
CID 175501852
1-(2,4,6-trifluorophenyl)but-3-yn-1-one
CID 114961965
1-(2,5-difluorophenyl)-3-(methylamino)propan-1-one
CID 82112284
2-cyclopentylsulfanyl-1-(2,5-difluorophenyl)ethanone
CID 60645510
1-(2,5-difluorophenyl)-2-morpholin-4-ylethanone
CID 43219461
1-(2,5-difluorophenyl)dodecan-1-one
CID 65448171
2-(2,5-dichlorophenyl)-1-(2,5-difluorophenyl)ethanone
CID 65321264

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)but-3-yn-1-one?
The IUPAC name of 1-(2,5-difluorophenyl)but-3-yn-1-one (CID 63661122) is 1-(2,5-difluorophenyl)but-3-yn-1-one.
What is the SMILES notation for 1-(2,5-difluorophenyl)but-3-yn-1-one?
The canonical SMILES for 1-(2,5-difluorophenyl)but-3-yn-1-one is C#CCC(=O)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)but-3-yn-1-one?
The InChIKey is LLKMDBZOPVEZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2O/c1-2-3-10(13)8-6-7(11)4-5-9(8)12/h1,4-6H,3H2.
What are the key properties of 1-(2,5-difluorophenyl)but-3-yn-1-one?
1-(2,5-difluorophenyl)but-3-yn-1-one has a molecular weight of 180.15 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)but-3-yn-1-one is sourced from PubChem (CID 63661122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).