(E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one

C12H13FO — CID 14300275

IUPAC(E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one
SMILESCC(C)/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO/c1-9(2)3-8-12(14)10-4-6-11(13)7-5-10/h3-9H,1-2H3/b8-3+
InChIKeyWKGBHADQGRNROJ-FPYGCLRLSA-N
MW192.23 g/mol
LogP3.22
Rot. Bonds3

About (E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one

(E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one (PubChem CID 14300275) has the molecular formula C12H13FO and a molecular weight of 192.23 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one
PubChem CID14300275
Molecular FormulaC12H13FO
Molecular Weight192.23 g/mol
Exact Mass192.10
IUPAC Name(E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one
SMILESCC(C)/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO/c1-9(2)3-8-12(14)10-4-6-11(13)7-5-10/h3-9H,1-2H3/b8-3+
InChIKeyWKGBHADQGRNROJ-FPYGCLRLSA-N
XLogP3.22
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 ≤ 53.22
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

(E)-1-(4-chlorophenyl)-4-methylpent-2-en-1-one
CID 12881546
(E)-1-(4-fluorophenyl)pent-2-en-1-one
CID 19551234
ethane;(2Z,4Z)-N-ethyl-2-(4-fluorophenyl)-6-methylhepta-2,4-dien-3-amine;formic acid
CID 178088292
(2S)-1-(4-fluorophenyl)-2,3-dimethylbutan-1-one
CID 143361678
(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 8856238
[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium
CID 2780526
1-(4-fluorophenyl)-2-methylbut-3-en-1-one
CID 10954084
1-(4-fluorophenyl)-2-methylpropan-1-one;sulfur dioxide
CID 158795498
1-(4-fluorophenyl)-2-methylpentane-1,4-dione
CID 64720461
N-[4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 19580690
(E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8856159
(E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid
CID 18954766

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one (CID 14300275) is (E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one is CC(C)/C=C/C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one?
The InChIKey is WKGBHADQGRNROJ-FPYGCLRLSA-N. The full InChI is InChI=1S/C12H13FO/c1-9(2)3-8-12(14)10-4-6-11(13)7-5-10/h3-9H,1-2H3/b8-3+.
What are the key properties of (E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one?
(E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one has a molecular weight of 192.23 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one is sourced from PubChem (CID 14300275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).