6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid

C13H11F3O4 — CID 22649685

IUPAC6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(CO)ccc2OC1C(F)(F)CF
InChIInChI=1S/C13H11F3O4/c14-6-13(15,16)11-9(12(18)19)4-8-3-7(5-17)1-2-10(8)20-11/h1-4,11,17H,5-6H2,(H,18,19)
InChIKeyIOOBQBMRZLYBNR-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.01
Rot. Bonds4

About 6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid

6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid (PubChem CID 22649685) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
PubChem CID22649685
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(CO)ccc2OC1C(F)(F)CF
InChIInChI=1S/C13H11F3O4/c14-6-13(15,16)11-9(12(18)19)4-8-3-7(5-17)1-2-10(8)20-11/h1-4,11,17H,5-6H2,(H,18,19)
InChIKeyIOOBQBMRZLYBNR-UHFFFAOYSA-N
XLogP2.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid (CID 22649685) is 6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(CO)ccc2OC1C(F)(F)CF.
What is the InChIKey of 6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is IOOBQBMRZLYBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4/c14-6-13(15,16)11-9(12(18)19)4-8-3-7(5-17)1-2-10(8)20-11/h1-4,11,17H,5-6H2,(H,18,19).
What are the key properties of 6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid?
6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 288.22 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22649685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).