ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-hydroxynaphthalen-2-yl)propanoate

C15H13F3O4 — CID 122382316

IUPACethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-hydroxynaphthalen-2-yl)propanoate
SMILESCCOC(=O)[C@](O)(c1ccc2ccccc2c1O)C(F)(F)F
InChIInChI=1S/C15H13F3O4/c1-2-22-13(20)14(21,15(16,17)18)11-8-7-9-5-3-4-6-10(9)12(11)19/h3-8,19,21H,2H2,1H3/t14-/m1/s1
InChIKeyLOTHHVBTCUJXKF-CQSZACIVSA-N
MW314.26 g/mol
LogP2.86
Rot. Bonds3

About ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-hydroxynaphthalen-2-yl)propanoate

ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-hydroxynaphthalen-2-yl)propanoate (PubChem CID 122382316) has the molecular formula C15H13F3O4 and a molecular weight of 314.26 g/mol. Its IUPAC name is ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-hydroxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-hydroxynaphthalen-2-yl)propanoate
PubChem CID122382316
Molecular FormulaC15H13F3O4
Molecular Weight314.26 g/mol
Exact Mass314.08
IUPAC Nameethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-hydroxynaphthalen-2-yl)propanoate
SMILESCCOC(=O)[C@](O)(c1ccc2ccccc2c1O)C(F)(F)F
InChIInChI=1S/C15H13F3O4/c1-2-22-13(20)14(21,15(16,17)18)11-8-7-9-5-3-4-6-10(9)12(11)19/h3-8,19,21H,2H2,1H3/t14-/m1/s1
InChIKeyLOTHHVBTCUJXKF-CQSZACIVSA-N
XLogP2.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-hydroxynaphthalen-2-yl)propanoate?
The IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-hydroxynaphthalen-2-yl)propanoate (CID 122382316) is ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-hydroxynaphthalen-2-yl)propanoate.
What is the SMILES notation for ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-hydroxynaphthalen-2-yl)propanoate?
The canonical SMILES for ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-hydroxynaphthalen-2-yl)propanoate is CCOC(=O)[C@](O)(c1ccc2ccccc2c1O)C(F)(F)F.
What is the InChIKey of ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-hydroxynaphthalen-2-yl)propanoate?
The InChIKey is LOTHHVBTCUJXKF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H13F3O4/c1-2-22-13(20)14(21,15(16,17)18)11-8-7-9-5-3-4-6-10(9)12(11)19/h3-8,19,21H,2H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-hydroxynaphthalen-2-yl)propanoate?
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-hydroxynaphthalen-2-yl)propanoate has a molecular weight of 314.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-hydroxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 122382316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).