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

C10H12F3NO3 — CID 23237341

IUPACethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-pyrrol-2-yl)butanoate
SMILESCCOC(=O)CC(O)(c1ccc[nH]1)C(F)(F)F
InChIInChI=1S/C10H12F3NO3/c1-2-17-8(15)6-9(16,10(11,12)13)7-4-3-5-14-7/h3-5,14,16H,2,6H2,1H3
InChIKeyMLWNIZLFGXOZEU-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.72
Rot. Bonds4

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

ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-pyrrol-2-yl)butanoate (PubChem CID 23237341) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-pyrrol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-pyrrol-2-yl)butanoate
PubChem CID23237341
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Nameethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-pyrrol-2-yl)butanoate
SMILESCCOC(=O)CC(O)(c1ccc[nH]1)C(F)(F)F
InChIInChI=1S/C10H12F3NO3/c1-2-17-8(15)6-9(16,10(11,12)13)7-4-3-5-14-7/h3-5,14,16H,2,6H2,1H3
InChIKeyMLWNIZLFGXOZEU-UHFFFAOYSA-N
XLogP1.72
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate
CID 23237332
ethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate
CID 23237343
Ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate
CID 11651605
ethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1H-pyrrol-2-yl)butanoate
CID 23237342
methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate
CID 71477654
ethyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate
CID 76315193
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate
CID 10537824
ethyl (2R)-2-hydroxy-2-phenyl-2-(1H-pyrrol-2-yl)acetate
CID 53467896
ethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate
CID 53468124
Ethyl alpha,alpha-difluoro-beta-hydroxy-3-(2-pyridinyl)propanoate
CID 14249551
Ethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxybutanoate
CID 83129208
3-(5-Fluoro-2-pyridinyl)-3-hydroxybutanoic acid
CID 83129209

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-pyrrol-2-yl)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-pyrrol-2-yl)butanoate (CID 23237341) is ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-pyrrol-2-yl)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-pyrrol-2-yl)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-pyrrol-2-yl)butanoate is CCOC(=O)CC(O)(c1ccc[nH]1)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-pyrrol-2-yl)butanoate?
The InChIKey is MLWNIZLFGXOZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-2-17-8(15)6-9(16,10(11,12)13)7-4-3-5-14-7/h3-5,14,16H,2,6H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-pyrrol-2-yl)butanoate?
ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-pyrrol-2-yl)butanoate has a molecular weight of 251.20 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-pyrrol-2-yl)butanoate is sourced from PubChem (CID 23237341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).