(1E,4E)-1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one

C13H13ClFNO — CID 5376203

IUPAC(1E,4E)-1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one
SMILESCN(C)/C=C/C(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C13H13ClFNO/c1-16(2)9-8-10(17)6-7-11-12(14)4-3-5-13(11)15/h3-9H,1-2H3/b7-6+,9-8+
InChIKeyIBHIVQJKOJIYEH-BLHCBFLLSA-N
MW253.70 g/mol
LogP3.14
Rot. Bonds4

About (1E,4E)-1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one

(1E,4E)-1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one (PubChem CID 5376203) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is (1E,4E)-1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one
PubChem CID5376203
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name(1E,4E)-1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one
SMILESCN(C)/C=C/C(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C13H13ClFNO/c1-16(2)9-8-10(17)6-7-11-12(14)4-3-5-13(11)15/h3-9H,1-2H3/b7-6+,9-8+
InChIKeyIBHIVQJKOJIYEH-BLHCBFLLSA-N
XLogP3.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 53.14
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 (1E,4E)-1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one (CID 5376203) is (1E,4E)-1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one is CN(C)/C=C/C(=O)/C=C/c1c(F)cccc1Cl.
What is the InChIKey of (1E,4E)-1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one?
The InChIKey is IBHIVQJKOJIYEH-BLHCBFLLSA-N. The full InChI is InChI=1S/C13H13ClFNO/c1-16(2)9-8-10(17)6-7-11-12(14)4-3-5-13(11)15/h3-9H,1-2H3/b7-6+,9-8+.
What are the key properties of (1E,4E)-1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one?
(1E,4E)-1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one has a molecular weight of 253.70 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(2-chloro-6-fluorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one is sourced from PubChem (CID 5376203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).