1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione

C16H10ClF3O2 — CID 86053587

IUPAC1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccc(Cl)cc1)c1c(F)cc(F)cc1F
InChIInChI=1S/C16H10ClF3O2/c1-8(21)14(15-12(19)6-11(18)7-13(15)20)16(22)9-2-4-10(17)5-3-9/h2-7,14H,1H3
InChIKeyDIIMDTBSZHRSPB-UHFFFAOYSA-N
MW326.70 g/mol
LogP4.31
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione

1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione (PubChem CID 86053587) has the molecular formula C16H10ClF3O2 and a molecular weight of 326.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione
PubChem CID86053587
Molecular FormulaC16H10ClF3O2
Molecular Weight326.70 g/mol
Exact Mass326.03
IUPAC Name1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccc(Cl)cc1)c1c(F)cc(F)cc1F
InChIInChI=1S/C16H10ClF3O2/c1-8(21)14(15-12(19)6-11(18)7-13(15)20)16(22)9-2-4-10(17)5-3-9/h2-7,14H,1H3
InChIKeyDIIMDTBSZHRSPB-UHFFFAOYSA-N
XLogP4.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.70
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
1-(4-chlorophenyl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one
CID 43224788
bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474
(E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one
CID 135240876
(2R)-2-chloro-1-(4-chlorophenyl)-2-fluoroethanone
CID 93494356
N'-(4-chlorobenzoyl)-2,4-difluorobenzohydrazide
CID 8961402
1-(4-chloro-2-fluorophenyl)-2-methylpropan-1-one;1-(4-chlorophenyl)-2-methylpropan-1-one;1-(3,4-dichlorophenyl)-2-methylpropan-1-one;1-(2,4-difluorophenyl)-2-methylpropan-1-one;1-(4-fluorophenyl)-2-methylpropan-1-one
CID 159763387
1-(4-chlorophenyl)-2-(3-fluorophenoxy)propan-1-one
CID 43413409
2-(4-chlorophenyl)sulfonyl-1-(4-fluorophenyl)propan-1-one
CID 64643284
(4-chlorophenyl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 10399889
2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione
CID 12544461

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione?
The IUPAC name of 1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione (CID 86053587) is 1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione?
The canonical SMILES for 1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione is CC(=O)C(C(=O)c1ccc(Cl)cc1)c1c(F)cc(F)cc1F.
What is the InChIKey of 1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione?
The InChIKey is DIIMDTBSZHRSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3O2/c1-8(21)14(15-12(19)6-11(18)7-13(15)20)16(22)9-2-4-10(17)5-3-9/h2-7,14H,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione?
1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione has a molecular weight of 326.70 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione is sourced from PubChem (CID 86053587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).