(Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one

C13H15FO — CID 103447591

IUPAC(Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one
SMILESC/C=C(/CC)C(=O)c1cc(C)cc(F)c1
InChIInChI=1S/C13H15FO/c1-4-10(5-2)13(15)11-6-9(3)7-12(14)8-11/h4,6-8H,5H2,1-3H3/b10-4-
InChIKeyDMPXRPDZCWQSSX-WMZJFQQLSA-N
MW206.26 g/mol
LogP3.67
Rot. Bonds3

About (Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one

(Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one (PubChem CID 103447591) has the molecular formula C13H15FO and a molecular weight of 206.26 g/mol. Its IUPAC name is (Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one
PubChem CID103447591
Molecular FormulaC13H15FO
Molecular Weight206.26 g/mol
Exact Mass206.11
IUPAC Name(Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one
SMILESC/C=C(/CC)C(=O)c1cc(C)cc(F)c1
InChIInChI=1S/C13H15FO/c1-4-10(5-2)13(15)11-6-9(3)7-12(14)8-11/h4,6-8H,5H2,1-3H3/b10-4-
InChIKeyDMPXRPDZCWQSSX-WMZJFQQLSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 53.67
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-fluorophenyl)but-2-en-1-one
CID 103447329
(Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one
CID 103447512
2-chloro-1-(3-fluoro-5-methylphenyl)ethanone
CID 91636154
4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one
CID 146006918
(Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one
CID 103447577
ethyl 4-(3-fluoro-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153344
1-(3-fluoro-5-methylphenyl)-4-(methylamino)butan-1-one
CID 116555569
5-amino-1-(3-fluoro-5-methylphenyl)-2-methylpentan-1-one
CID 116613443
(Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one
CID 106941899
1-(3-fluoro-5-methylphenyl)-3-(methylamino)propan-1-one
CID 116561086
1-(3-fluoro-5-methylphenyl)-3-methoxypropan-1-one
CID 79704799
N-[2-(ethylamino)ethyl]-3-fluoro-5-methylbenzamide;hydrochloride
CID 119504618

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one?
The IUPAC name of (Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one (CID 103447591) is (Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one?
The canonical SMILES for (Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one is C/C=C(/CC)C(=O)c1cc(C)cc(F)c1.
What is the InChIKey of (Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one?
The InChIKey is DMPXRPDZCWQSSX-WMZJFQQLSA-N. The full InChI is InChI=1S/C13H15FO/c1-4-10(5-2)13(15)11-6-9(3)7-12(14)8-11/h4,6-8H,5H2,1-3H3/b10-4-.
What are the key properties of (Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one?
(Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one has a molecular weight of 206.26 g/mol, XLogP of 3.67, 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-fluoro-5-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 103447591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).