ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate

C10H11F3O4 — CID 2054816

IUPACethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
SMILESCCOC(=O)[C@@](O)(c1ccc(C)o1)C(F)(F)F
InChIInChI=1S/C10H11F3O4/c1-3-16-8(14)9(15,10(11,12)13)7-5-4-6(2)17-7/h4-5,15H,3H2,1-2H3/t9-/m0/s1
InChIKeyRSSCUTUDBGEMGZ-VIFPVBQESA-N
MW252.19 g/mol
LogP1.90
Rot. Bonds3

About ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate

ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate (PubChem CID 2054816) has the molecular formula C10H11F3O4 and a molecular weight of 252.19 g/mol. Its IUPAC name is ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
PubChem CID2054816
Molecular FormulaC10H11F3O4
Molecular Weight252.19 g/mol
Exact Mass252.06
IUPAC Nameethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
SMILESCCOC(=O)[C@@](O)(c1ccc(C)o1)C(F)(F)F
InChIInChI=1S/C10H11F3O4/c1-3-16-8(14)9(15,10(11,12)13)7-5-4-6(2)17-7/h4-5,15H,3H2,1-2H3/t9-/m0/s1
InChIKeyRSSCUTUDBGEMGZ-VIFPVBQESA-N
XLogP1.90
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-trimethylsilylfuran-2-yl)propanoate
CID 10757321
(2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
CID 2314279
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
triethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate
CID 15310502
ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride
CID 171250473
ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate
CID 12060174
4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-pentan-3-ylbutanamide
CID 110883212
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 15953694
ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
2-(1,1-difluoropropyl)-5-methylfuran
CID 116841333
2,5-dimethylfuran;ethyl acetate
CID 174830713
ethyl (2R)-2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2249283

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate?
The IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate (CID 2054816) is ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate.
What is the SMILES notation for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate?
The canonical SMILES for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate is CCOC(=O)[C@@](O)(c1ccc(C)o1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate?
The InChIKey is RSSCUTUDBGEMGZ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11F3O4/c1-3-16-8(14)9(15,10(11,12)13)7-5-4-6(2)17-7/h4-5,15H,3H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate?
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate has a molecular weight of 252.19 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate is sourced from PubChem (CID 2054816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).