2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid

C12H8F6O4 — CID 141437036

IUPAC2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCc1ccccc1
InChIInChI=1S/C12H8F6O4/c13-10(14,8(19)20)12(17,18)11(15,16)9(21)22-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,19,20)
InChIKeyZFKRASNBOJXMSO-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.72
Rot. Bonds6

About 2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid

2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid (PubChem CID 141437036) has the molecular formula C12H8F6O4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid
PubChem CID141437036
Molecular FormulaC12H8F6O4
Molecular Weight330.18 g/mol
Exact Mass330.03
IUPAC Name2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCc1ccccc1
InChIInChI=1S/C12H8F6O4/c13-10(14,8(19)20)12(17,18)11(15,16)9(21)22-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,19,20)
InChIKeyZFKRASNBOJXMSO-UHFFFAOYSA-N
XLogP2.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 2,2,4-trifluoro-3-oxobutanoate
CID 87975459
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid
CID 59783429
benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 162994134
benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate
CID 57336557
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055
benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
CID 67327544

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid (CID 141437036) is 2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCc1ccccc1.
What is the InChIKey of 2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid?
The InChIKey is ZFKRASNBOJXMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6O4/c13-10(14,8(19)20)12(17,18)11(15,16)9(21)22-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,19,20).
What are the key properties of 2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid?
2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 141437036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).