4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione

C10H5F6NO2 — CID 162686719

IUPAC4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C10H5F6NO2/c11-9(12,13)7-3-5(1-2-17-7)6(18)4-8(19)10(14,15)16/h1-3H,4H2
InChIKeySDYZLBVRNYHSAA-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.80
Rot. Bonds3

About 4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione

4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione (PubChem CID 162686719) has the molecular formula C10H5F6NO2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione
PubChem CID162686719
Molecular FormulaC10H5F6NO2
Molecular Weight285.14 g/mol
Exact Mass285.02
IUPAC Name4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C10H5F6NO2/c11-9(12,13)7-3-5(1-2-17-7)6(18)4-8(19)10(14,15)16/h1-3H,4H2
InChIKeySDYZLBVRNYHSAA-UHFFFAOYSA-N
XLogP2.80
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione (CID 162686719) is 4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione?
The InChIKey is SDYZLBVRNYHSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6NO2/c11-9(12,13)7-3-5(1-2-17-7)6(18)4-8(19)10(14,15)16/h1-3H,4H2.
What are the key properties of 4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione?
4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione has a molecular weight of 285.14 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione is sourced from PubChem (CID 162686719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).