1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one

C11H9F3O2 — CID 72956547

IUPAC1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one
SMILESCOC(=CC(=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
InChIKeySHJFOWRWBRGZMX-UHFFFAOYSA-N
MW230.19 g/mol
LogP2.81
Rot. Bonds3

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

1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one (PubChem CID 72956547) has the molecular formula C11H9F3O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one
PubChem CID72956547
Molecular FormulaC11H9F3O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one
SMILESCOC(=CC(=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
InChIKeySHJFOWRWBRGZMX-UHFFFAOYSA-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

CID 69509
CID 69509
CID 120521
CID 120521
CID 283227
CID 283227
CID 75153
CID 75153
CID 162264
CID 162264
CID 1490119
CID 1490119
CID 5162569
CID 5162569
CID 3691284
CID 3691284
CID 703030
CID 703030
CID 100464
CID 100464
CID 610735
CID 610735
CID 703028
CID 703028

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one (CID 72956547) is 1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one is COC(=CC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one?
The InChIKey is SHJFOWRWBRGZMX-UHFFFAOYSA-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.
What are the key properties of 1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one?
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 1,1,1-trifluoro-4-methoxy-4-phenylbut-3-en-2-one is sourced from PubChem (CID 72956547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).