4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one

C13H14F3NO2 — CID 170621674

IUPAC4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one
SMILESCC(=O)C(=CN(C)C)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2/c1-9(18)12(8-17(2)3)19-11-6-4-5-10(7-11)13(14,15)16/h4-8H,1-3H3
InChIKeyDAALTXWLKVJVCV-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.08
Rot. Bonds4

About 4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one

4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one (PubChem CID 170621674) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one.

Molecular Properties

Compound Name4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one
PubChem CID170621674
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one
SMILESCC(=O)C(=CN(C)C)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2/c1-9(18)12(8-17(2)3)19-11-6-4-5-10(7-11)13(14,15)16/h4-8H,1-3H3
InChIKeyDAALTXWLKVJVCV-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.08
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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Related Compounds

[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
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CID 72524575
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[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
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1-[3-(trifluoromethyl)phenoxy]propan-2-one
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CID 178075073
1-pent-2-en-3-yloxy-3-(trifluoromethyl)benzene
CID 123153369
[3-(trifluoromethyl)phenyl] N-(3-methylphenyl)carbamate
CID 4246326
1-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 150416186
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CID 70613271
2-[3-(trifluoromethyl)phenoxy]propanamide
CID 57207149

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one?
The IUPAC name of 4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one (CID 170621674) is 4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one.
What is the SMILES notation for 4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one?
The canonical SMILES for 4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one is CC(=O)C(=CN(C)C)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one?
The InChIKey is DAALTXWLKVJVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-9(18)12(8-17(2)3)19-11-6-4-5-10(7-11)13(14,15)16/h4-8H,1-3H3.
What are the key properties of 4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one?
4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one has a molecular weight of 273.25 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one is sourced from PubChem (CID 170621674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).