2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate

C14H11F7O4 — CID 101257070

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate
SMILESCC(=O)OC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H11F7O4/c1-8(22)25-10(9-5-3-2-4-6-9)11(23)24-7-12(15,16)13(17,18)14(19,20)21/h2-6,10H,7H2,1H3
InChIKeyTUEYSCRYNOEOBI-UHFFFAOYSA-N
MW376.22 g/mol
LogP3.67
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate

2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate (PubChem CID 101257070) has the molecular formula C14H11F7O4 and a molecular weight of 376.22 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate
PubChem CID101257070
Molecular FormulaC14H11F7O4
Molecular Weight376.22 g/mol
Exact Mass376.05
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate
SMILESCC(=O)OC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H11F7O4/c1-8(22)25-10(9-5-3-2-4-6-9)11(23)24-7-12(15,16)13(17,18)14(19,20)21/h2-6,10H,7H2,1H3
InChIKeyTUEYSCRYNOEOBI-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate
CID 4086856
[2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate
CID 101257055
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413
(2,3,3-trifluoro-1-phenylprop-2-enyl) acetate
CID 11984228
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025
(2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577967
(2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate
CID 12812078
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
[(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate
CID 10769595
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate (CID 101257070) is 2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate is CC(=O)OC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate?
The InChIKey is TUEYSCRYNOEOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F7O4/c1-8(22)25-10(9-5-3-2-4-6-9)11(23)24-7-12(15,16)13(17,18)14(19,20)21/h2-6,10H,7H2,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate?
2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate has a molecular weight of 376.22 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 101257070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).