(Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one

C12H13FO — CID 103447329

IUPAC(Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one
SMILESC/C=C(/CC)C(=O)c1cccc(F)c1
InChIInChI=1S/C12H13FO/c1-3-9(4-2)12(14)10-6-5-7-11(13)8-10/h3,5-8H,4H2,1-2H3/b9-3-
InChIKeySSBFUAUVBWHSNF-OQFOIZHKSA-N
MW192.23 g/mol
LogP3.36
Rot. Bonds3

About (Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one

(Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one (PubChem CID 103447329) has the molecular formula C12H13FO and a molecular weight of 192.23 g/mol. Its IUPAC name is (Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one
PubChem CID103447329
Molecular FormulaC12H13FO
Molecular Weight192.23 g/mol
Exact Mass192.10
IUPAC Name(Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one
SMILESC/C=C(/CC)C(=O)c1cccc(F)c1
InChIInChI=1S/C12H13FO/c1-3-9(4-2)12(14)10-6-5-7-11(13)8-10/h3,5-8H,4H2,1-2H3/b9-3-
InChIKeySSBFUAUVBWHSNF-OQFOIZHKSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one
CID 103447591
(Z)-3-ethyl-1-(3-fluorophenyl)pent-3-en-2-one
CID 103447468
1-(3-fluorophenyl)-2-methylprop-2-en-1-one
CID 11159505
2-(3-fluorophenyl)but-2-enoic acid
CID 67719232
(Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium
CID 177218668
(Z)-3-(3-fluorophenyl)pent-2-enal
CID 115015109
(E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane
CID 143693627
N-(2-amino-2-oxoethyl)-3-fluoro-N-methylbenzamide
CID 47210213
3-fluoro-N-hydroxybenzamide
CID 5082377
1-(1,1-dichlorobut-1-en-2-yl)-3-fluorobenzene
CID 19885742
2-(3-fluorophenyl)hept-1-en-3-one
CID 58899459
3-fluorobenzoyl bromide
CID 20822510

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one?
The IUPAC name of (Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one (CID 103447329) is (Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one?
The canonical SMILES for (Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one is C/C=C(/CC)C(=O)c1cccc(F)c1.
What is the InChIKey of (Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one?
The InChIKey is SSBFUAUVBWHSNF-OQFOIZHKSA-N. The full InChI is InChI=1S/C12H13FO/c1-3-9(4-2)12(14)10-6-5-7-11(13)8-10/h3,5-8H,4H2,1-2H3/b9-3-.
What are the key properties of (Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one?
(Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one has a molecular weight of 192.23 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one is sourced from PubChem (CID 103447329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).