(Z)-2,3-difluoro-1-phenylbut-2-en-1-one

C10H8F2O — CID 23236975

IUPAC(Z)-2,3-difluoro-1-phenylbut-2-en-1-one
SMILESC/C(F)=C(/F)C(=O)c1ccccc1
InChIInChI=1S/C10H8F2O/c1-7(11)9(12)10(13)8-5-3-2-4-6-8/h2-6H,1H3/b9-7-
InChIKeyXREJPFQTCYQDRK-CLFYSBASSA-N
MW182.17 g/mol
LogP3.04
Rot. Bonds2

About (Z)-2,3-difluoro-1-phenylbut-2-en-1-one

(Z)-2,3-difluoro-1-phenylbut-2-en-1-one (PubChem CID 23236975) has the molecular formula C10H8F2O and a molecular weight of 182.17 g/mol. Its IUPAC name is (Z)-2,3-difluoro-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-2,3-difluoro-1-phenylbut-2-en-1-one
PubChem CID23236975
Molecular FormulaC10H8F2O
Molecular Weight182.17 g/mol
Exact Mass182.05
IUPAC Name(Z)-2,3-difluoro-1-phenylbut-2-en-1-one
SMILESC/C(F)=C(/F)C(=O)c1ccccc1
InChIInChI=1S/C10H8F2O/c1-7(11)9(12)10(13)8-5-3-2-4-6-8/h2-6H,1H3/b9-7-
InChIKeyXREJPFQTCYQDRK-CLFYSBASSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
ethane;1-phenylpropane-1,2-dione
CID 91588764
2-fluoro-1-phenylprop-1-en-1-ol
CID 164853949
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
fluoromethane benzoate
CID 162095004
ethane;[(E)-3-fluorobut-2-en-2-yl]benzene
CID 168939251

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-difluoro-1-phenylbut-2-en-1-one?
The IUPAC name of (Z)-2,3-difluoro-1-phenylbut-2-en-1-one (CID 23236975) is (Z)-2,3-difluoro-1-phenylbut-2-en-1-one.
What is the SMILES notation for (Z)-2,3-difluoro-1-phenylbut-2-en-1-one?
The canonical SMILES for (Z)-2,3-difluoro-1-phenylbut-2-en-1-one is C/C(F)=C(/F)C(=O)c1ccccc1.
What is the InChIKey of (Z)-2,3-difluoro-1-phenylbut-2-en-1-one?
The InChIKey is XREJPFQTCYQDRK-CLFYSBASSA-N. The full InChI is InChI=1S/C10H8F2O/c1-7(11)9(12)10(13)8-5-3-2-4-6-8/h2-6H,1H3/b9-7-.
What are the key properties of (Z)-2,3-difluoro-1-phenylbut-2-en-1-one?
(Z)-2,3-difluoro-1-phenylbut-2-en-1-one has a molecular weight of 182.17 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-difluoro-1-phenylbut-2-en-1-one is sourced from PubChem (CID 23236975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).