ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C13H9ClF4O3 — CID 58934464

IUPACethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2c(ccc(Cl)c2F)OC1C(F)(F)F
InChIInChI=1S/C13H9ClF4O3/c1-2-20-12(19)7-5-6-9(4-3-8(14)10(6)15)21-11(7)13(16,17)18/h3-5,11H,2H2,1H3
InChIKeyDWLUYWNWFIIYMG-UHFFFAOYSA-N
MW324.66 g/mol
LogP3.75
Rot. Bonds2

About ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 58934464) has the molecular formula C13H9ClF4O3 and a molecular weight of 324.66 g/mol. Its IUPAC name is ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID58934464
Molecular FormulaC13H9ClF4O3
Molecular Weight324.66 g/mol
Exact Mass324.02
IUPAC Nameethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2c(ccc(Cl)c2F)OC1C(F)(F)F
InChIInChI=1S/C13H9ClF4O3/c1-2-20-12(19)7-5-6-9(4-3-8(14)10(6)15)21-11(7)13(16,17)18/h3-5,11H,2H2,1H3
InChIKeyDWLUYWNWFIIYMG-UHFFFAOYSA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.66
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934759
ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 15458898
ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 137412830
ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 87870671
ethyl 7-(azidomethyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 86599453
aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889764
ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate
CID 171030025
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
ethyl 8-fluoro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylate
CID 141319909
ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 157397236
5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 151401493
5,7-dichloro-6-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11245248

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 58934464) is ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCOC(=O)C1=Cc2c(ccc(Cl)c2F)OC1C(F)(F)F.
What is the InChIKey of ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is DWLUYWNWFIIYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF4O3/c1-2-20-12(19)7-5-6-9(4-3-8(14)10(6)15)21-11(7)13(16,17)18/h3-5,11H,2H2,1H3.
What are the key properties of ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 324.66 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 58934464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).