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

C12H12F3NO — CID 5398493

IUPAC(E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c1-16(2)7-6-11(17)9-4-3-5-10(8-9)12(13,14)15/h3-8H,1-2H3/b7-6+
InChIKeyWWXXUJAADIZIRL-VOTSOKGWSA-N
MW243.23 g/mol
LogP2.96
Rot. Bonds3

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

(E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 5398493) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID5398493
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name(E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c1-16(2)7-6-11(17)9-4-3-5-10(8-9)12(13,14)15/h3-8H,1-2H3/b7-6+
InChIKeyWWXXUJAADIZIRL-VOTSOKGWSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 5398493) is (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is CN(C)/C=C/C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is WWXXUJAADIZIRL-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-16(2)7-6-11(17)9-4-3-5-10(8-9)12(13,14)15/h3-8H,1-2H3/b7-6+.
What are the key properties of (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 243.23 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 5398493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).