9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxopropanoate

C17H11F3O3 — CID 54041118

IUPAC9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxopropanoate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)C(=O)C(F)(F)F
InChIInChI=1S/C17H11F3O3/c18-17(19,20)15(21)16(22)23-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2
InChIKeyLMKMOFJMEQHLKA-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.47
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxopropanoate

9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxopropanoate (PubChem CID 54041118) has the molecular formula C17H11F3O3 and a molecular weight of 320.27 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxopropanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxopropanoate
PubChem CID54041118
Molecular FormulaC17H11F3O3
Molecular Weight320.27 g/mol
Exact Mass320.07
IUPAC Name9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxopropanoate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)C(=O)C(F)(F)F
InChIInChI=1S/C17H11F3O3/c18-17(19,20)15(21)16(22)23-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2
InChIKeyLMKMOFJMEQHLKA-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxopropanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxopropanoate (CID 54041118) is 9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxopropanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxopropanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxopropanoate is O=C(OCC1c2ccccc2-c2ccccc21)C(=O)C(F)(F)F.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxopropanoate?
The InChIKey is LMKMOFJMEQHLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O3/c18-17(19,20)15(21)16(22)23-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxopropanoate?
9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxopropanoate has a molecular weight of 320.27 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3,3,3-trifluoro-2-oxopropanoate is sourced from PubChem (CID 54041118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).