6-bromo-8-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C11H5BrClF3O3 — CID 10109004

IUPAC6-bromo-8-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Br)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C11H5BrClF3O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h1-3,9H,(H,17,18)
InChIKeyBSCFTYXHRKRJKJ-UHFFFAOYSA-N
MW357.51 g/mol
LogP3.89
Rot. Bonds1

About 6-bromo-8-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-bromo-8-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 10109004) has the molecular formula C11H5BrClF3O3 and a molecular weight of 357.51 g/mol. Its IUPAC name is 6-bromo-8-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-8-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID10109004
Molecular FormulaC11H5BrClF3O3
Molecular Weight357.51 g/mol
Exact Mass355.91
IUPAC Name6-bromo-8-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Br)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C11H5BrClF3O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h1-3,9H,(H,17,18)
InChIKeyBSCFTYXHRKRJKJ-UHFFFAOYSA-N
XLogP3.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-bromo-8-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 10109004) is 6-bromo-8-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-bromo-8-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-bromo-8-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(Br)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of 6-bromo-8-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is BSCFTYXHRKRJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrClF3O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h1-3,9H,(H,17,18).
What are the key properties of 6-bromo-8-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-bromo-8-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 357.51 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 10109004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).