(E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one

C11H9F3O2 — CID 125476147

IUPAC(E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccccc1C(=O)/C=C/C(F)(F)F
InChIInChI=1S/C11H9F3O2/c1-16-10-5-3-2-4-8(10)9(15)6-7-11(12,13)14/h2-7H,1H3/b7-6+
InChIKeyCKHIPUXTUQLHAD-VOTSOKGWSA-N
MW230.19 g/mol
LogP3.00
Rot. Bonds3

About (E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one

(E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one (PubChem CID 125476147) has the molecular formula C11H9F3O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one
PubChem CID125476147
Molecular FormulaC11H9F3O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name(E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccccc1C(=O)/C=C/C(F)(F)F
InChIInChI=1S/C11H9F3O2/c1-16-10-5-3-2-4-8(10)9(15)6-7-11(12,13)14/h2-7H,1H3/b7-6+
InChIKeyCKHIPUXTUQLHAD-VOTSOKGWSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione
CID 171527798
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1-(2-methoxyphenyl)-3-naphthalen-2-ylprop-2-en-1-one
CID 140808569
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
CID 135043978
CID 135043978
2-methoxybenzoyl iodide
CID 139677083
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
3-(2-hydroxy-4-methoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 70432171

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one?
The IUPAC name of (E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one (CID 125476147) is (E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for (E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for (E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one is COc1ccccc1C(=O)/C=C/C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one?
The InChIKey is CKHIPUXTUQLHAD-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-16-10-5-3-2-4-8(10)9(15)6-7-11(12,13)14/h2-7H,1H3/b7-6+.
What are the key properties of (E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one?
(E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one has a molecular weight of 230.19 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 125476147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).