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

C9H9F3O4 — CID 3666296

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
SMILESCOC(=O)C(O)(c1ccc(C)o1)C(F)(F)F
InChIInChI=1S/C9H9F3O4/c1-5-3-4-6(16-5)8(14,7(13)15-2)9(10,11)12/h3-4,14H,1-2H3
InChIKeyNBUGGKPUCZVNNQ-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.51
Rot. Bonds2

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

methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate (PubChem CID 3666296) has the molecular formula C9H9F3O4 and a molecular weight of 238.16 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
PubChem CID3666296
Molecular FormulaC9H9F3O4
Molecular Weight238.16 g/mol
Exact Mass238.05
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
SMILESCOC(=O)C(O)(c1ccc(C)o1)C(F)(F)F
InChIInChI=1S/C9H9F3O4/c1-5-3-4-6(16-5)8(14,7(13)15-2)9(10,11)12/h3-4,14H,1-2H3
InChIKeyNBUGGKPUCZVNNQ-UHFFFAOYSA-N
XLogP1.51
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-(Trifluoromethoxy)phenyl)-2-furoic acid
CID 834826
Kallolide A
CID 394352
2-Furanpropanoic acid, beta-hydroxy-, ethyl ester
CID 4738172
5-tert-Butyl-3-methyl-furan-2-carboxylic acid
CID 3151895
5-Ethyl-4-methoxymethyl-furan-2-carboxylic acid
CID 644468
2-Methyl-3-oxo-2,3-dihydro-[2,2'']bifuranyl-5-carboxylic acid
CID 11367769
1,1,1,3,3,3-Hexafluoro-2-(5-methylfuran-2-yl)propan-2-ol
CID 573264
5-tert-butylfuran-2-carboxylic Acid
CID 4519050
5-(1-Methylethyl)-2-furancarboxylic acid
CID 12207633
1,1,1,3,3,3-Hexafluoro-2-{[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)furan-2-yl]methoxy}propan-2-ol
CID 2828261
5-(Arabino-tetrahydroxybutyl)-2-methyl-3-furoic acid
CID 221246
Methyl 2-[furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 10856112

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate (CID 3666296) is methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate is COC(=O)C(O)(c1ccc(C)o1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate?
The InChIKey is NBUGGKPUCZVNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4/c1-5-3-4-6(16-5)8(14,7(13)15-2)9(10,11)12/h3-4,14H,1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate has a molecular weight of 238.16 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate is sourced from PubChem (CID 3666296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).