ethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylpyrrol-2-yl)butanoate

C11H14F3NO3 — CID 23237342

IUPACethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylpyrrol-2-yl)butanoate
SMILESCCOC(=O)CC(O)(c1cccn1C)C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c1-3-18-9(16)7-10(17,11(12,13)14)8-5-4-6-15(8)2/h4-6,17H,3,7H2,1-2H3
InChIKeyRQYXKPAZAREWOU-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.73
Rot. Bonds4

About ethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylpyrrol-2-yl)butanoate

ethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylpyrrol-2-yl)butanoate (PubChem CID 23237342) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylpyrrol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylpyrrol-2-yl)butanoate
PubChem CID23237342
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Nameethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylpyrrol-2-yl)butanoate
SMILESCCOC(=O)CC(O)(c1cccn1C)C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c1-3-18-9(16)7-10(17,11(12,13)14)8-5-4-6-15(8)2/h4-6,17H,3,7H2,1-2H3
InChIKeyRQYXKPAZAREWOU-UHFFFAOYSA-N
XLogP1.73
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylpyrrol-2-yl)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylpyrrol-2-yl)butanoate (CID 23237342) is ethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylpyrrol-2-yl)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylpyrrol-2-yl)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylpyrrol-2-yl)butanoate is CCOC(=O)CC(O)(c1cccn1C)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylpyrrol-2-yl)butanoate?
The InChIKey is RQYXKPAZAREWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-3-18-9(16)7-10(17,11(12,13)14)8-5-4-6-15(8)2/h4-6,17H,3,7H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylpyrrol-2-yl)butanoate?
ethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylpyrrol-2-yl)butanoate has a molecular weight of 265.23 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylpyrrol-2-yl)butanoate is sourced from PubChem (CID 23237342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).