7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C17H8BrClF4O4 — CID 11282763

IUPAC7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)c(Oc3ccc(Br)cc3F)cc2OC1C(F)(F)F
InChIInChI=1S/C17H8BrClF4O4/c18-8-1-2-12(11(20)5-8)26-14-6-13-7(4-10(14)19)3-9(16(24)25)15(27-13)17(21,22)23/h1-6,15H,(H,24,25)
InChIKeyLCJFRYASFXAGNE-UHFFFAOYSA-N
MW467.60 g/mol
LogP5.83
Rot. Bonds3

About 7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 11282763) has the molecular formula C17H8BrClF4O4 and a molecular weight of 467.60 g/mol. Its IUPAC name is 7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID11282763
Molecular FormulaC17H8BrClF4O4
Molecular Weight467.60 g/mol
Exact Mass465.92
IUPAC Name7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)c(Oc3ccc(Br)cc3F)cc2OC1C(F)(F)F
InChIInChI=1S/C17H8BrClF4O4/c18-8-1-2-12(11(20)5-8)26-14-6-13-7(4-10(14)19)3-9(16(24)25)15(27-13)17(21,22)23/h1-6,15H,(H,24,25)
InChIKeyLCJFRYASFXAGNE-UHFFFAOYSA-N
XLogP5.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11317698
6-chloro-7-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11327472
6-chloro-7-(2-chloro-4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11177988
(2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934594
6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947367
6-chloro-7-(2,4-dichloro-6-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11430936
7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934550
6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
6-chloro-7-propan-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10471276
6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54484528
6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934895
7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947310

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 11282763) is 7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(Cl)c(Oc3ccc(Br)cc3F)cc2OC1C(F)(F)F.
What is the InChIKey of 7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is LCJFRYASFXAGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrClF4O4/c18-8-1-2-12(11(20)5-8)26-14-6-13-7(4-10(14)19)3-9(16(24)25)15(27-13)17(21,22)23/h1-6,15H,(H,24,25).
What are the key properties of 7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 467.60 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11282763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).