8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C12H8ClF3O3 — CID 71509613

IUPAC8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILES[2H]C([2H])([2H])c1cc(Cl)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C12H8ClF3O3/c1-5-2-6-4-7(11(17)18)10(12(14,15)16)19-9(6)8(13)3-5/h2-4,10H,1H3,(H,17,18)/i1D3
InChIKeyDIUCLSCBUOAEQY-FIBGUPNXSA-N
MW295.66 g/mol
LogP3.44
Rot. Bonds2

About 8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 71509613) has the molecular formula C12H8ClF3O3 and a molecular weight of 295.66 g/mol. Its IUPAC name is 8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID71509613
Molecular FormulaC12H8ClF3O3
Molecular Weight295.66 g/mol
Exact Mass295.03
IUPAC Name8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILES[2H]C([2H])([2H])c1cc(Cl)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C12H8ClF3O3/c1-5-2-6-4-7(11(17)18)10(12(14,15)16)19-9(6)8(13)3-5/h2-4,10H,1H3,(H,17,18)/i1D3
InChIKeyDIUCLSCBUOAEQY-FIBGUPNXSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.66
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 71509613) is 8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is [2H]C([2H])([2H])c1cc(Cl)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is DIUCLSCBUOAEQY-FIBGUPNXSA-N. The full InChI is InChI=1S/C12H8ClF3O3/c1-5-2-6-4-7(11(17)18)10(12(14,15)16)19-9(6)8(13)3-5/h2-4,10H,1H3,(H,17,18)/i1D3.
What are the key properties of 8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 295.66 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 71509613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).