ethyl 3,3,3-trifluoro-2-hydroxy-2-phenanthren-1-ylpropanoate

C19H15F3O3 — CID 11268053

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-phenanthren-1-ylpropanoate
SMILESCCOC(=O)C(O)(c1cccc2c1ccc1ccccc12)C(F)(F)F
InChIInChI=1S/C19H15F3O3/c1-2-25-17(23)18(24,19(20,21)22)16-9-5-8-14-13-7-4-3-6-12(13)10-11-15(14)16/h3-11,24H,2H2,1H3
InChIKeyLHMLENXYQOPQRW-UHFFFAOYSA-N
MW348.32 g/mol
LogP4.31
Rot. Bonds3

About ethyl 3,3,3-trifluoro-2-hydroxy-2-phenanthren-1-ylpropanoate

ethyl 3,3,3-trifluoro-2-hydroxy-2-phenanthren-1-ylpropanoate (PubChem CID 11268053) has the molecular formula C19H15F3O3 and a molecular weight of 348.32 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-phenanthren-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-hydroxy-2-phenanthren-1-ylpropanoate
PubChem CID11268053
Molecular FormulaC19H15F3O3
Molecular Weight348.32 g/mol
Exact Mass348.10
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-phenanthren-1-ylpropanoate
SMILESCCOC(=O)C(O)(c1cccc2c1ccc1ccccc12)C(F)(F)F
InChIInChI=1S/C19H15F3O3/c1-2-25-17(23)18(24,19(20,21)22)16-9-5-8-14-13-7-4-3-6-12(13)10-11-15(14)16/h3-11,24H,2H2,1H3
InChIKeyLHMLENXYQOPQRW-UHFFFAOYSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-phenanthren-1-ylpropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-phenanthren-1-ylpropanoate (CID 11268053) is ethyl 3,3,3-trifluoro-2-hydroxy-2-phenanthren-1-ylpropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-hydroxy-2-phenanthren-1-ylpropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-hydroxy-2-phenanthren-1-ylpropanoate is CCOC(=O)C(O)(c1cccc2c1ccc1ccccc12)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-hydroxy-2-phenanthren-1-ylpropanoate?
The InChIKey is LHMLENXYQOPQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3/c1-2-25-17(23)18(24,19(20,21)22)16-9-5-8-14-13-7-4-3-6-12(13)10-11-15(14)16/h3-11,24H,2H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-hydroxy-2-phenanthren-1-ylpropanoate?
ethyl 3,3,3-trifluoro-2-hydroxy-2-phenanthren-1-ylpropanoate has a molecular weight of 348.32 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-hydroxy-2-phenanthren-1-ylpropanoate is sourced from PubChem (CID 11268053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).