6-(dimethylamino)-1,1,1-trifluoro-4-(pyridin-2-ylamino)hexa-3,5-dien-2-one

C13H14F3N3O — CID 3850576

IUPAC6-(dimethylamino)-1,1,1-trifluoro-4-(pyridin-2-ylamino)hexa-3,5-dien-2-one
SMILESCN(C)C=CC(=CC(=O)C(F)(F)F)Nc1ccccn1
InChIInChI=1S/C13H14F3N3O/c1-19(2)8-6-10(9-11(20)13(14,15)16)18-12-5-3-4-7-17-12/h3-9H,1-2H3,(H,17,18)
InChIKeyPJKQZKNTVOLUOW-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.58
Rot. Bonds5

About 6-(dimethylamino)-1,1,1-trifluoro-4-(pyridin-2-ylamino)hexa-3,5-dien-2-one

6-(dimethylamino)-1,1,1-trifluoro-4-(pyridin-2-ylamino)hexa-3,5-dien-2-one (PubChem CID 3850576) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 6-(dimethylamino)-1,1,1-trifluoro-4-(pyridin-2-ylamino)hexa-3,5-dien-2-one.

Molecular Properties

Compound Name6-(dimethylamino)-1,1,1-trifluoro-4-(pyridin-2-ylamino)hexa-3,5-dien-2-one
PubChem CID3850576
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name6-(dimethylamino)-1,1,1-trifluoro-4-(pyridin-2-ylamino)hexa-3,5-dien-2-one
SMILESCN(C)C=CC(=CC(=O)C(F)(F)F)Nc1ccccn1
InChIInChI=1S/C13H14F3N3O/c1-19(2)8-6-10(9-11(20)13(14,15)16)18-12-5-3-4-7-17-12/h3-9H,1-2H3,(H,17,18)
InChIKeyPJKQZKNTVOLUOW-UHFFFAOYSA-N
XLogP2.58
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-1,1,1-trifluoro-4-(pyridin-2-ylamino)hexa-3,5-dien-2-one?
The IUPAC name of 6-(dimethylamino)-1,1,1-trifluoro-4-(pyridin-2-ylamino)hexa-3,5-dien-2-one (CID 3850576) is 6-(dimethylamino)-1,1,1-trifluoro-4-(pyridin-2-ylamino)hexa-3,5-dien-2-one.
What is the SMILES notation for 6-(dimethylamino)-1,1,1-trifluoro-4-(pyridin-2-ylamino)hexa-3,5-dien-2-one?
The canonical SMILES for 6-(dimethylamino)-1,1,1-trifluoro-4-(pyridin-2-ylamino)hexa-3,5-dien-2-one is CN(C)C=CC(=CC(=O)C(F)(F)F)Nc1ccccn1.
What is the InChIKey of 6-(dimethylamino)-1,1,1-trifluoro-4-(pyridin-2-ylamino)hexa-3,5-dien-2-one?
The InChIKey is PJKQZKNTVOLUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-19(2)8-6-10(9-11(20)13(14,15)16)18-12-5-3-4-7-17-12/h3-9H,1-2H3,(H,17,18).
What are the key properties of 6-(dimethylamino)-1,1,1-trifluoro-4-(pyridin-2-ylamino)hexa-3,5-dien-2-one?
6-(dimethylamino)-1,1,1-trifluoro-4-(pyridin-2-ylamino)hexa-3,5-dien-2-one has a molecular weight of 285.27 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-1,1,1-trifluoro-4-(pyridin-2-ylamino)hexa-3,5-dien-2-one is sourced from PubChem (CID 3850576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).