ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C13H9Cl2F3O3 — CID 20601614

IUPACethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C13H9Cl2F3O3/c1-2-20-12(19)8-4-6-3-7(14)5-9(15)10(6)21-11(8)13(16,17)18/h3-5,11H,2H2,1H3
InChIKeyLYTSKLUKUQXMGW-UHFFFAOYSA-N
MW341.11 g/mol
LogP4.26
Rot. Bonds2

About ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 20601614) has the molecular formula C13H9Cl2F3O3 and a molecular weight of 341.11 g/mol. Its IUPAC name is ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID20601614
Molecular FormulaC13H9Cl2F3O3
Molecular Weight341.11 g/mol
Exact Mass339.99
IUPAC Nameethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C13H9Cl2F3O3/c1-2-20-12(19)8-4-6-3-7(14)5-9(15)10(6)21-11(8)13(16,17)18/h3-5,11H,2H2,1H3
InChIKeyLYTSKLUKUQXMGW-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.11
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Acetyl-6,8-dichlorocoumarin
CID 304833
(2s)-6,8-Dichloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid
CID 9831791
(2r)-6,8-Dichloro-7-(2-Methylpropoxy)-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid
CID 46926545
6,8-Dichloro-2-oxo-2H-chromene-3-carboxylic acid
CID 657910
6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9795652
6,8-dichloro-7-(cyclopentylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9801701
6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9835721
6,8-dichloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 9909642
8-chloro-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9922118
8-chloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9922659
6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 10267703
6,7,8-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 10383075

Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 20601614) is ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is LYTSKLUKUQXMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3O3/c1-2-20-12(19)8-4-6-3-7(14)5-9(15)10(6)21-11(8)13(16,17)18/h3-5,11H,2H2,1H3.
What are the key properties of ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 341.11 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 20601614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).