(E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one

C11H12FNO — CID 5374477

IUPAC(E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO/c1-13(2)8-7-11(14)9-3-5-10(12)6-4-9/h3-8H,1-2H3/b8-7+
InChIKeyGTJNUCRUOWBWEW-BQYQJAHWSA-N
MW193.22 g/mol
LogP2.08
Rot. Bonds3

About (E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 5374477) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID5374477
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name(E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO/c1-13(2)8-7-11(14)9-3-5-10(12)6-4-9/h3-8H,1-2H3/b8-7+
InChIKeyGTJNUCRUOWBWEW-BQYQJAHWSA-N
XLogP2.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 52.08
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-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one (CID 5374477) is (E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one is CN(C)/C=C/C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is GTJNUCRUOWBWEW-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H12FNO/c1-13(2)8-7-11(14)9-3-5-10(12)6-4-9/h3-8H,1-2H3/b8-7+.
What are the key properties of (E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 193.22 g/mol, XLogP of 2.08, 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-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 5374477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).