1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione

C16H10ClF3O3 — CID 4530933

IUPAC1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESO=C(CC(=O)c1cc(Cl)ccc1O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10ClF3O3/c17-11-5-6-13(21)12(7-11)15(23)8-14(22)9-1-3-10(4-2-9)16(18,19)20/h1-7,21H,8H2
InChIKeyYBHPBXQWJVFAHI-UHFFFAOYSA-N
MW342.70 g/mol
LogP4.52
Rot. Bonds4

About 1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione

1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione (PubChem CID 4530933) has the molecular formula C16H10ClF3O3 and a molecular weight of 342.70 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione
PubChem CID4530933
Molecular FormulaC16H10ClF3O3
Molecular Weight342.70 g/mol
Exact Mass342.03
IUPAC Name1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESO=C(CC(=O)c1cc(Cl)ccc1O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10ClF3O3/c17-11-5-6-13(21)12(7-11)15(23)8-14(22)9-1-3-10(4-2-9)16(18,19)20/h1-7,21H,8H2
InChIKeyYBHPBXQWJVFAHI-UHFFFAOYSA-N
XLogP4.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.70
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-hydroxyphenyl)-3-(3-fluorophenyl)propane-1,3-dione
CID 776185
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 776153
3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 21260376
2-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 63411309
CID 175394574
CID 175394574
N-[2-bromo-5-(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide
CID 71381236
2,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496955
4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one
CID 7313162
N-(5-chloro-2-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534714
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
5-chloro-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 25403062
ethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate
CID 10916983

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione?
The IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione (CID 4530933) is 1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione.
What is the SMILES notation for 1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione?
The canonical SMILES for 1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione is O=C(CC(=O)c1cc(Cl)ccc1O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione?
The InChIKey is YBHPBXQWJVFAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3O3/c17-11-5-6-13(21)12(7-11)15(23)8-14(22)9-1-3-10(4-2-9)16(18,19)20/h1-7,21H,8H2.
What are the key properties of 1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione?
1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione has a molecular weight of 342.70 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione is sourced from PubChem (CID 4530933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).