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

C13H10ClF3O3 — CID 15458898

IUPACethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)ccc2OC1C(F)(F)F
InChIInChI=1S/C13H10ClF3O3/c1-2-19-12(18)9-6-7-5-8(14)3-4-10(7)20-11(9)13(15,16)17/h3-6,11H,2H2,1H3
InChIKeyYNUXNUIXJWXLAJ-UHFFFAOYSA-N
MW306.67 g/mol
LogP3.61
Rot. Bonds2

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

ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 15458898) has the molecular formula C13H10ClF3O3 and a molecular weight of 306.67 g/mol. Its IUPAC name is ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID15458898
Molecular FormulaC13H10ClF3O3
Molecular Weight306.67 g/mol
Exact Mass306.03
IUPAC Nameethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)ccc2OC1C(F)(F)F
InChIInChI=1S/C13H10ClF3O3/c1-2-19-12(18)9-6-7-5-8(14)3-4-10(7)20-11(9)13(15,16)17/h3-6,11H,2H2,1H3
InChIKeyYNUXNUIXJWXLAJ-UHFFFAOYSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934464
4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 72991635
ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 137412830
ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934696
ethyl 7-(azidomethyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 86599453
ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934759
ethyl 8-fluoro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylate
CID 141319909
ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 86599573
ethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 138563884
ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 157397236
4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 91105278
ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 87870671

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 15458898) is ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCOC(=O)C1=Cc2cc(Cl)ccc2OC1C(F)(F)F.
What is the InChIKey of ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is YNUXNUIXJWXLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3O3/c1-2-19-12(18)9-6-7-5-8(14)3-4-10(7)20-11(9)13(15,16)17/h3-6,11H,2H2,1H3.
What are the key properties of ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 306.67 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 15458898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).