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

C11H9F3O2 — CID 10751914

IUPAC(Z)-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-CLFYSBASSA-N
MW230.19 g/mol
LogP2.81
Rot. Bonds3

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

(Z)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one (PubChem CID 10751914) has the molecular formula C11H9F3O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one
PubChem CID10751914
Molecular FormulaC11H9F3O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name(Z)-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-CLFYSBASSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one (CID 10751914) is (Z)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-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 (Z)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one?
The InChIKey is SHJFOWRWBRGZMX-CLFYSBASSA-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 (Z)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one?
(Z)-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 (Z)-1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one is sourced from PubChem (CID 10751914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).