1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione

C16H9ClF6N2O2 — CID 159877906

IUPAC1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione
SMILESO=C(CC(=O)c1ccc(C(F)(F)F)nc1Cl)Cc1cccnc1C(F)(F)F
InChIInChI=1S/C16H9ClF6N2O2/c17-14-10(3-4-12(25-14)15(18,19)20)11(27)7-9(26)6-8-2-1-5-24-13(8)16(21,22)23/h1-5H,6-7H2
InChIKeyNTDLCQSGIRQLAR-UHFFFAOYSA-N
MW410.70 g/mol
LogP4.55
Rot. Bonds5

About 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione

1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione (PubChem CID 159877906) has the molecular formula C16H9ClF6N2O2 and a molecular weight of 410.70 g/mol. Its IUPAC name is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione.

Molecular Properties

Compound Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione
PubChem CID159877906
Molecular FormulaC16H9ClF6N2O2
Molecular Weight410.70 g/mol
Exact Mass410.03
IUPAC Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione
SMILESO=C(CC(=O)c1ccc(C(F)(F)F)nc1Cl)Cc1cccnc1C(F)(F)F
InChIInChI=1S/C16H9ClF6N2O2/c17-14-10(3-4-12(25-14)15(18,19)20)11(27)7-9(26)6-8-2-1-5-24-13(8)16(21,22)23/h1-5H,6-7H2
InChIKeyNTDLCQSGIRQLAR-UHFFFAOYSA-N
XLogP4.55
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione with MolForge

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Related Compounds

2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53416731
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylethanone
CID 106971887
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyl-3-pyridinyl)methanone
CID 106971848
1-(5-bromo-4-cyclopropyl-2-fluorophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione
CID 160637024
2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl chloride
CID 53256666
2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 157313543
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone
CID 106971932
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 19791830
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one
CID 106971871
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone
CID 106971869
2-chloro-N-cyclohexyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 171367592

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione?
The IUPAC name of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione (CID 159877906) is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione.
What is the SMILES notation for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione?
The canonical SMILES for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione is O=C(CC(=O)c1ccc(C(F)(F)F)nc1Cl)Cc1cccnc1C(F)(F)F.
What is the InChIKey of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione?
The InChIKey is NTDLCQSGIRQLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF6N2O2/c17-14-10(3-4-12(25-14)15(18,19)20)11(27)7-9(26)6-8-2-1-5-24-13(8)16(21,22)23/h1-5H,6-7H2.
What are the key properties of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione?
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione has a molecular weight of 410.70 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione is sourced from PubChem (CID 159877906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).