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

C8H6F3O4- — CID 2314279

IUPAC(2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
SMILESCc1ccc([C@](O)(C(=O)[O-])C(F)(F)F)o1
InChIInChI=1S/C8H7F3O4/c1-4-2-3-5(15-4)7(14,6(12)13)8(9,10)11/h2-3,14H,1H3,(H,12,13)/p-1/t7-/m0/s1
InChIKeyMMYREERHOWVZQW-ZETCQYMHSA-M
MW223.13 g/mol
LogP0.09
Rot. Bonds2

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

(2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate (PubChem CID 2314279) has the molecular formula C8H6F3O4- and a molecular weight of 223.13 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
PubChem CID2314279
Molecular FormulaC8H6F3O4-
Molecular Weight223.13 g/mol
Exact Mass223.02
IUPAC Name(2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
SMILESCc1ccc([C@](O)(C(=O)[O-])C(F)(F)F)o1
InChIInChI=1S/C8H7F3O4/c1-4-2-3-5(15-4)7(14,6(12)13)8(9,10)11/h2-3,14H,1H3,(H,12,13)/p-1/t7-/m0/s1
InChIKeyMMYREERHOWVZQW-ZETCQYMHSA-M
XLogP0.09
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.13
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-(Trifluoromethoxy)phenyl)-2-furoic acid
CID 834826
5-(3-(Trifluoromethyl)phenyl)-2-furoic acid
CID 688281
Kallolide A
CID 394352
5-[4-(trifluoromethyl)phenyl]furan-2-carboxylic Acid
CID 2782722
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
2-(Furan-2-yl)pent-4-en-2-ol
CID 11469170
(+)-Osbeckic acid
CID 13965144
4,4,4-Trifluoro-1-(furan-2-yl)-3-(trifluoromethyl)butane-1,3-diol
CID 58140

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate?
The IUPAC name of (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate (CID 2314279) is (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate is Cc1ccc([C@](O)(C(=O)[O-])C(F)(F)F)o1.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate?
The InChIKey is MMYREERHOWVZQW-ZETCQYMHSA-M. The full InChI is InChI=1S/C8H7F3O4/c1-4-2-3-5(15-4)7(14,6(12)13)8(9,10)11/h2-3,14H,1H3,(H,12,13)/p-1/t7-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate?
(2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate has a molecular weight of 223.13 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate is sourced from PubChem (CID 2314279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).