1-(2,3-difluorophenyl)but-3-en-1-one

C10H8F2O — CID 116659426

IUPAC1-(2,3-difluorophenyl)but-3-en-1-one
SMILESC=CCC(=O)c1cccc(F)c1F
InChIInChI=1S/C10H8F2O/c1-2-4-9(13)7-5-3-6-8(11)10(7)12/h2-3,5-6H,1,4H2
InChIKeyAPGNFKSFRQJERX-UHFFFAOYSA-N
MW182.17 g/mol
LogP2.72
Rot. Bonds3

About 1-(2,3-difluorophenyl)but-3-en-1-one

1-(2,3-difluorophenyl)but-3-en-1-one (PubChem CID 116659426) has the molecular formula C10H8F2O and a molecular weight of 182.17 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)but-3-en-1-one.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)but-3-en-1-one
PubChem CID116659426
Molecular FormulaC10H8F2O
Molecular Weight182.17 g/mol
Exact Mass182.05
IUPAC Name1-(2,3-difluorophenyl)but-3-en-1-one
SMILESC=CCC(=O)c1cccc(F)c1F
InChIInChI=1S/C10H8F2O/c1-2-4-9(13)7-5-3-6-8(11)10(7)12/h2-3,5-6H,1,4H2
InChIKeyAPGNFKSFRQJERX-UHFFFAOYSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-fluorophenyl)but-3-en-1-one
CID 64713430
1-(2-chloro-3-fluorophenyl)but-3-en-1-one
CID 114964267
3-[bis(prop-2-enyl)amino]-1-(2,3-difluorophenyl)propan-1-one
CID 114059452
1-(2,3-difluorophenyl)propan-1-one;ethane
CID 158876194
2-amino-1-(2,3-difluorophenyl)ethanone;hydrochloride
CID 122360971
1-naphthalen-1-ylbut-3-en-1-one
CID 11030731
1-(2,3-difluorophenyl)-3-ethylpentan-1-one
CID 115795198
1-(3-hydroxy-2-prop-2-enylphenyl)but-3-en-1-one
CID 174515544
2,3-difluorobenzoyl bromide
CID 91168195
1-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105101809
1-(2,3-difluorophenyl)-5,5,5-trifluoropentan-1-one
CID 115792182
1-quinoxalin-5-ylbut-3-en-1-one
CID 105083186

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)but-3-en-1-one?
The IUPAC name of 1-(2,3-difluorophenyl)but-3-en-1-one (CID 116659426) is 1-(2,3-difluorophenyl)but-3-en-1-one.
What is the SMILES notation for 1-(2,3-difluorophenyl)but-3-en-1-one?
The canonical SMILES for 1-(2,3-difluorophenyl)but-3-en-1-one is C=CCC(=O)c1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)but-3-en-1-one?
The InChIKey is APGNFKSFRQJERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O/c1-2-4-9(13)7-5-3-6-8(11)10(7)12/h2-3,5-6H,1,4H2.
What are the key properties of 1-(2,3-difluorophenyl)but-3-en-1-one?
1-(2,3-difluorophenyl)but-3-en-1-one has a molecular weight of 182.17 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)but-3-en-1-one is sourced from PubChem (CID 116659426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).