2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate

C18H13F7O2 — CID 4086856

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H13F7O2/c19-16(20,17(21,22)18(23,24)25)11-27-15(26)14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2
InChIKeyMMATXRQKBXKUDZ-UHFFFAOYSA-N
MW394.29 g/mol
LogP5.19
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate

2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate (PubChem CID 4086856) has the molecular formula C18H13F7O2 and a molecular weight of 394.29 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate
PubChem CID4086856
Molecular FormulaC18H13F7O2
Molecular Weight394.29 g/mol
Exact Mass394.08
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H13F7O2/c19-16(20,17(21,22)18(23,24)25)11-27-15(26)14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2
InChIKeyMMATXRQKBXKUDZ-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.29
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate
CID 101257070
[2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate
CID 101257055
(2,2-diphenylacetyl)oxymethyl 2,2-diphenylacetate
CID 15332487
(2,2-diphenylacetyl) 2,2,2-trifluoroacetate
CID 90806086
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
phenacyl 2,2-diphenylacetate
CID 597416
2-methylprop-2-enyl 2,2-diphenylacetate
CID 135086240
2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91720856
tris[(2,2-diphenylacetyl)oxy]stannyl 2,2-diphenylacetate
CID 141350105
bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate
CID 101326111
2-(2,2-diphenylacetyl)oxyethyl-dimethylazanium
CID 3553500
[2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid
CID 154418136

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate (CID 4086856) is 2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate is O=C(OCC(F)(F)C(F)(F)C(F)(F)F)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate?
The InChIKey is MMATXRQKBXKUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F7O2/c19-16(20,17(21,22)18(23,24)25)11-27-15(26)14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate?
2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate has a molecular weight of 394.29 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate is sourced from PubChem (CID 4086856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).