1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione

C16H11ClF4O2S — CID 18175454

IUPAC1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione
SMILESO=C(c1ccc(Cl)cc1)C(CC(F)(F)C(F)F)C(=O)c1cccs1
InChIInChI=1S/C16H11ClF4O2S/c17-10-5-3-9(4-6-10)13(22)11(8-16(20,21)15(18)19)14(23)12-2-1-7-24-12/h1-7,11,15H,8H2
InChIKeyGKZCNBCRYGXKHQ-UHFFFAOYSA-N
MW378.77 g/mol
LogP5.37
Rot. Bonds7

About 1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione

1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione (PubChem CID 18175454) has the molecular formula C16H11ClF4O2S and a molecular weight of 378.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione
PubChem CID18175454
Molecular FormulaC16H11ClF4O2S
Molecular Weight378.77 g/mol
Exact Mass378.01
IUPAC Name1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione
SMILESO=C(c1ccc(Cl)cc1)C(CC(F)(F)C(F)F)C(=O)c1cccs1
InChIInChI=1S/C16H11ClF4O2S/c17-10-5-3-9(4-6-10)13(22)11(8-16(20,21)15(18)19)14(23)12-2-1-7-24-12/h1-7,11,15H,8H2
InChIKeyGKZCNBCRYGXKHQ-UHFFFAOYSA-N
XLogP5.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.77
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione
CID 129383182
4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide
CID 34317936
2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione
CID 132603517
4-chloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide
CID 13105423
1-(4-chlorophenyl)-2-thiophen-2-ylsulfanylpropan-1-one
CID 43801868
(2R)-2-chloro-1-(4-chlorophenyl)-2-fluoroethanone
CID 93494356
(2R)-1,2-bis(4-chlorophenyl)-4,4,4-trifluorobutan-1-one
CID 164684484
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(thiophene-2-carbonylamino)acetate
CID 40729463
2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-one
CID 103749127
2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione
CID 102401186
2-(thiophene-2-carbonyl)hexanoic acid
CID 69343472
sodium thiophene-2-carboxylate
CID 23672340

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione?
The IUPAC name of 1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione (CID 18175454) is 1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione?
The canonical SMILES for 1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione is O=C(c1ccc(Cl)cc1)C(CC(F)(F)C(F)F)C(=O)c1cccs1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione?
The InChIKey is GKZCNBCRYGXKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4O2S/c17-10-5-3-9(4-6-10)13(22)11(8-16(20,21)15(18)19)14(23)12-2-1-7-24-12/h1-7,11,15H,8H2.
What are the key properties of 1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione?
1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione has a molecular weight of 378.77 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione is sourced from PubChem (CID 18175454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).