6-formyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C12H7F3O4 — CID 10016051

IUPAC6-formyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=Cc1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C12H7F3O4/c13-12(14,15)10-8(11(17)18)4-7-3-6(5-16)1-2-9(7)19-10/h1-5,10H,(H,17,18)
InChIKeyDEIAIXWIMOETNX-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.29
Rot. Bonds2

About 6-formyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-formyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 10016051) has the molecular formula C12H7F3O4 and a molecular weight of 272.18 g/mol. Its IUPAC name is 6-formyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-formyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID10016051
Molecular FormulaC12H7F3O4
Molecular Weight272.18 g/mol
Exact Mass272.03
IUPAC Name6-formyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=Cc1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C12H7F3O4/c13-12(14,15)10-8(11(17)18)4-7-3-6(5-16)1-2-9(7)19-10/h1-5,10H,(H,17,18)
InChIKeyDEIAIXWIMOETNX-UHFFFAOYSA-N
XLogP2.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-formyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-formyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 10016051) is 6-formyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-formyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-formyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=Cc1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-formyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is DEIAIXWIMOETNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O4/c13-12(14,15)10-8(11(17)18)4-7-3-6(5-16)1-2-9(7)19-10/h1-5,10H,(H,17,18).
What are the key properties of 6-formyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-formyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 272.18 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 10016051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).