6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid

C14H15F3O5 — CID 122573519

IUPAC6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid
SMILESCOc1ccc(C(O)(CC(=O)C(C)C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O5/c1-8(12(19)20)11(18)7-13(21,14(15,16)17)9-3-5-10(22-2)6-4-9/h3-6,8,21H,7H2,1-2H3,(H,19,20)
InChIKeyXBPRVLZNXUDIFX-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.12
Rot. Bonds6

About 6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid

6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid (PubChem CID 122573519) has the molecular formula C14H15F3O5 and a molecular weight of 320.26 g/mol. Its IUPAC name is 6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid.

Molecular Properties

Compound Name6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid
PubChem CID122573519
Molecular FormulaC14H15F3O5
Molecular Weight320.26 g/mol
Exact Mass320.09
IUPAC Name6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid
SMILESCOc1ccc(C(O)(CC(=O)C(C)C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O5/c1-8(12(19)20)11(18)7-13(21,14(15,16)17)9-3-5-10(22-2)6-4-9/h3-6,8,21H,7H2,1-2H3,(H,19,20)
InChIKeyXBPRVLZNXUDIFX-UHFFFAOYSA-N
XLogP2.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-ol
CID 63083264
1,1,1-trifluoro-2-(4-methoxyphenyl)-4,4-diphenylbutan-2-ol
CID 168720238
2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 44717264
2-fluoro-3-hydroxy-2-(4-methoxyphenyl)propanoic acid
CID 178069043
(E)-1,1,1-trifluoro-2-(4-methoxyphenyl)-6-trimethylsilylhex-4-en-2-ol
CID 132567578
2-ethyl-3-hydroxy-3-(4-methoxyphenyl)pentanoic acid
CID 62396819
N-[4-[3,3,3-trifluoro-2-hydroxy-2-(4-methoxyphenyl)propyl]sulfinylphenyl]acetamide
CID 166447687
4,4,4-trifluoro-3-hydroxy-3-phenylbutanoic acid
CID 3879446
2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetic acid
CID 22575053
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
CID 125456327
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-propan-2-ylbutanoate
CID 62395794

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid?
The IUPAC name of 6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid (CID 122573519) is 6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid.
What is the SMILES notation for 6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid?
The canonical SMILES for 6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid is COc1ccc(C(O)(CC(=O)C(C)C(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid?
The InChIKey is XBPRVLZNXUDIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O5/c1-8(12(19)20)11(18)7-13(21,14(15,16)17)9-3-5-10(22-2)6-4-9/h3-6,8,21H,7H2,1-2H3,(H,19,20).
What are the key properties of 6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid?
6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid has a molecular weight of 320.26 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-5-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-oxohexanoic acid is sourced from PubChem (CID 122573519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).