5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C11H5Cl2F3O3 — CID 10064144

IUPAC5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2c(ccc(Cl)c2Cl)OC1C(F)(F)F
InChIInChI=1S/C11H5Cl2F3O3/c12-6-1-2-7-4(8(6)13)3-5(10(17)18)9(19-7)11(14,15)16/h1-3,9H,(H,17,18)
InChIKeyYBOWAHQKNFIXBD-UHFFFAOYSA-N
MW313.06 g/mol
LogP3.78
Rot. Bonds1

About 5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 10064144) has the molecular formula C11H5Cl2F3O3 and a molecular weight of 313.06 g/mol. Its IUPAC name is 5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID10064144
Molecular FormulaC11H5Cl2F3O3
Molecular Weight313.06 g/mol
Exact Mass311.96
IUPAC Name5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2c(ccc(Cl)c2Cl)OC1C(F)(F)F
InChIInChI=1S/C11H5Cl2F3O3/c12-6-1-2-7-4(8(6)13)3-5(10(17)18)9(19-7)11(14,15)16/h1-3,9H,(H,17,18)
InChIKeyYBOWAHQKNFIXBD-UHFFFAOYSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.06
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 10064144) is 5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2c(ccc(Cl)c2Cl)OC1C(F)(F)F.
What is the InChIKey of 5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is YBOWAHQKNFIXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F3O3/c12-6-1-2-7-4(8(6)13)3-5(10(17)18)9(19-7)11(14,15)16/h1-3,9H,(H,17,18).
What are the key properties of 5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 313.06 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 10064144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).