ethyl 6-bromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate

C13H10BrF3O4 — CID 24806391

IUPACethyl 6-bromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Br)ccc2OC1(O)C(F)(F)F
InChIInChI=1S/C13H10BrF3O4/c1-2-20-11(18)9-6-7-5-8(14)3-4-10(7)21-12(9,19)13(15,16)17/h3-6,19H,2H2,1H3
InChIKeyFGXXWLCBNULWBV-UHFFFAOYSA-N
MW367.12 g/mol
LogP3.04
Rot. Bonds2

About ethyl 6-bromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate

ethyl 6-bromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate (PubChem CID 24806391) has the molecular formula C13H10BrF3O4 and a molecular weight of 367.12 g/mol. Its IUPAC name is ethyl 6-bromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate
PubChem CID24806391
Molecular FormulaC13H10BrF3O4
Molecular Weight367.12 g/mol
Exact Mass365.97
IUPAC Nameethyl 6-bromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Br)ccc2OC1(O)C(F)(F)F
InChIInChI=1S/C13H10BrF3O4/c1-2-20-11(18)9-6-7-5-8(14)3-4-10(7)21-12(9,19)13(15,16)17/h3-6,19H,2H2,1H3
InChIKeyFGXXWLCBNULWBV-UHFFFAOYSA-N
XLogP3.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.12
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate (CID 24806391) is ethyl 6-bromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate is CCOC(=O)C1=Cc2cc(Br)ccc2OC1(O)C(F)(F)F.
What is the InChIKey of ethyl 6-bromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate?
The InChIKey is FGXXWLCBNULWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3O4/c1-2-20-11(18)9-6-7-5-8(14)3-4-10(7)21-12(9,19)13(15,16)17/h3-6,19H,2H2,1H3.
What are the key properties of ethyl 6-bromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate?
ethyl 6-bromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate has a molecular weight of 367.12 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate is sourced from PubChem (CID 24806391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).