(1E,5R)-1-(dimethylamino)-5-(2-fluorophenyl)hepta-1,6-dien-3-one

C15H18FNO — CID 132553468

IUPAC(1E,5R)-1-(dimethylamino)-5-(2-fluorophenyl)hepta-1,6-dien-3-one
SMILESC=C[C@@H](CC(=O)/C=C/N(C)C)c1ccccc1F
InChIInChI=1S/C15H18FNO/c1-4-12(11-13(18)9-10-17(2)3)14-7-5-6-8-15(14)16/h4-10,12H,1,11H2,2-3H3/b10-9+/t12-/m0/s1
InChIKeyJAYYFNNHHNXAGO-VMPCVLLUSA-N
MW247.31 g/mol
LogP3.13
Rot. Bonds6

About (1E,5R)-1-(dimethylamino)-5-(2-fluorophenyl)hepta-1,6-dien-3-one

(1E,5R)-1-(dimethylamino)-5-(2-fluorophenyl)hepta-1,6-dien-3-one (PubChem CID 132553468) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is (1E,5R)-1-(dimethylamino)-5-(2-fluorophenyl)hepta-1,6-dien-3-one.

Molecular Properties

Compound Name(1E,5R)-1-(dimethylamino)-5-(2-fluorophenyl)hepta-1,6-dien-3-one
PubChem CID132553468
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name(1E,5R)-1-(dimethylamino)-5-(2-fluorophenyl)hepta-1,6-dien-3-one
SMILESC=C[C@@H](CC(=O)/C=C/N(C)C)c1ccccc1F
InChIInChI=1S/C15H18FNO/c1-4-12(11-13(18)9-10-17(2)3)14-7-5-6-8-15(14)16/h4-10,12H,1,11H2,2-3H3/b10-9+/t12-/m0/s1
InChIKeyJAYYFNNHHNXAGO-VMPCVLLUSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,5R)-1-(dimethylamino)-5-(2-fluorophenyl)hepta-1,6-dien-3-one?
The IUPAC name of (1E,5R)-1-(dimethylamino)-5-(2-fluorophenyl)hepta-1,6-dien-3-one (CID 132553468) is (1E,5R)-1-(dimethylamino)-5-(2-fluorophenyl)hepta-1,6-dien-3-one.
What is the SMILES notation for (1E,5R)-1-(dimethylamino)-5-(2-fluorophenyl)hepta-1,6-dien-3-one?
The canonical SMILES for (1E,5R)-1-(dimethylamino)-5-(2-fluorophenyl)hepta-1,6-dien-3-one is C=C[C@@H](CC(=O)/C=C/N(C)C)c1ccccc1F.
What is the InChIKey of (1E,5R)-1-(dimethylamino)-5-(2-fluorophenyl)hepta-1,6-dien-3-one?
The InChIKey is JAYYFNNHHNXAGO-VMPCVLLUSA-N. The full InChI is InChI=1S/C15H18FNO/c1-4-12(11-13(18)9-10-17(2)3)14-7-5-6-8-15(14)16/h4-10,12H,1,11H2,2-3H3/b10-9+/t12-/m0/s1.
What are the key properties of (1E,5R)-1-(dimethylamino)-5-(2-fluorophenyl)hepta-1,6-dien-3-one?
(1E,5R)-1-(dimethylamino)-5-(2-fluorophenyl)hepta-1,6-dien-3-one has a molecular weight of 247.31 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5R)-1-(dimethylamino)-5-(2-fluorophenyl)hepta-1,6-dien-3-one is sourced from PubChem (CID 132553468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).