(E)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one

C11H9F3O2 — CID 11424719

IUPAC(E)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one
SMILESCO/C(=C/C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H9F3O2/c1-16-9(7-10(15)11(12,13)14)8-5-3-2-4-6-8/h2-7H,1H3/b9-7+
InChIKeySHJFOWRWBRGZMX-VQHVLOKHSA-N
MW230.19 g/mol
LogP2.81
Rot. Bonds3

About (E)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one

(E)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one (PubChem CID 11424719) has the molecular formula C11H9F3O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one
PubChem CID11424719
Molecular FormulaC11H9F3O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name(E)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one
SMILESCO/C(=C/C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H9F3O2/c1-16-9(7-10(15)11(12,13)14)8-5-3-2-4-6-8/h2-7H,1H3/b9-7+
InChIKeySHJFOWRWBRGZMX-VQHVLOKHSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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1-Phenylethenyl acetate
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2-Butenoic acid, 3-methyl-, phenylmethyl ester
CID 162264
3-Benzyloxy-2-methyl-4-pyrone
CID 1490119
6-phenyl-2H-pyran-2-one
CID 5162569
1-(Benzyloxy)propan-2-one
CID 3691284
(3-Oxo-5-phenyl-3H-furan-2-ylidene)-acetic acid methyl ester
CID 703030
Bullatenone
CID 100464
5-Methoxy-2-phenyl-7H-1-benzopyran-7-one
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CID 703028

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one (CID 11424719) is (E)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one is CO/C(=C/C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (E)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one?
The InChIKey is SHJFOWRWBRGZMX-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-16-9(7-10(15)11(12,13)14)8-5-3-2-4-6-8/h2-7H,1H3/b9-7+.
What are the key properties of (E)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one?
(E)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one has a molecular weight of 230.19 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one is sourced from PubChem (CID 11424719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).