3-(dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one

C12H12F3NO2 — CID 142723209

IUPAC3-(dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one
SMILESCN(C)C=C(OC(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C12H12F3NO2/c1-16(2)8-10(18-12(13,14)15)11(17)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyIRVFCLAUTSAFAK-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.81
Rot. Bonds4

About 3-(dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one

3-(dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one (PubChem CID 142723209) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 3-(dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one
PubChem CID142723209
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name3-(dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one
SMILESCN(C)C=C(OC(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C12H12F3NO2/c1-16(2)8-10(18-12(13,14)15)11(17)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyIRVFCLAUTSAFAK-UHFFFAOYSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one (CID 142723209) is 3-(dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one is CN(C)C=C(OC(F)(F)F)C(=O)c1ccccc1.
What is the InChIKey of 3-(dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one?
The InChIKey is IRVFCLAUTSAFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-16(2)8-10(18-12(13,14)15)11(17)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of 3-(dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one?
3-(dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one has a molecular weight of 259.23 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one is sourced from PubChem (CID 142723209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).