3-(dimethylamino)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C13H14F3NO2 — CID 139619160

IUPAC3-(dimethylamino)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOC(=CN(C)C)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2/c1-17(2)8-11(19-3)12(18)9-5-4-6-10(7-9)13(14,15)16/h4-8H,1-3H3
InChIKeyDUUDHSPJZQWCHZ-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.94
Rot. Bonds4

About 3-(dimethylamino)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

3-(dimethylamino)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 139619160) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-(dimethylamino)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID139619160
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name3-(dimethylamino)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOC(=CN(C)C)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2/c1-17(2)8-11(19-3)12(18)9-5-4-6-10(7-9)13(14,15)16/h4-8H,1-3H3
InChIKeyDUUDHSPJZQWCHZ-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 139619160) is 3-(dimethylamino)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is COC(=CN(C)C)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(dimethylamino)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is DUUDHSPJZQWCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-17(2)8-11(19-3)12(18)9-5-4-6-10(7-9)13(14,15)16/h4-8H,1-3H3.
What are the key properties of 3-(dimethylamino)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
3-(dimethylamino)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 273.25 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 139619160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).