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

C11H11BrFNO — CID 82967728

IUPAC(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFNO/c1-14(2)6-5-11(15)9-4-3-8(12)7-10(9)13/h3-7H,1-2H3/b6-5+
InChIKeyXJIHZGXLPOQPIA-AATRIKPKSA-N
MW272.12 g/mol
LogP2.85
Rot. Bonds3

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

(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 82967728) has the molecular formula C11H11BrFNO and a molecular weight of 272.12 g/mol. Its IUPAC name is (E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID82967728
Molecular FormulaC11H11BrFNO
Molecular Weight272.12 g/mol
Exact Mass271.00
IUPAC Name(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFNO/c1-14(2)6-5-11(15)9-4-3-8(12)7-10(9)13/h3-7H,1-2H3/b6-5+
InChIKeyXJIHZGXLPOQPIA-AATRIKPKSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.85
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)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one (CID 82967728) is (E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1ccc(Br)cc1F.
What is the InChIKey of (E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is XJIHZGXLPOQPIA-AATRIKPKSA-N. The full InChI is InChI=1S/C11H11BrFNO/c1-14(2)6-5-11(15)9-4-3-8(12)7-10(9)13/h3-7H,1-2H3/b6-5+.
What are the key properties of (E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 272.12 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 82967728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).