6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid

C11H5Cl2F3O3 — CID 91610313

IUPAC6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid
SMILESO=C(O)C1=C(C(F)(F)F)OC2=C(Cl)C=C(Cl)CC2=C1
InChIInChI=1S/C11H5Cl2F3O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h2-3H,1H2,(H,17,18)
InChIKeyYQOWZRFENFTMJR-UHFFFAOYSA-N
MW313.06 g/mol
LogP3.82
Rot. Bonds1

About 6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid

6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid (PubChem CID 91610313) has the molecular formula C11H5Cl2F3O3 and a molecular weight of 313.06 g/mol. Its IUPAC name is 6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid
PubChem CID91610313
Molecular FormulaC11H5Cl2F3O3
Molecular Weight313.06 g/mol
Exact Mass311.96
IUPAC Name6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid
SMILESO=C(O)C1=C(C(F)(F)F)OC2=C(Cl)C=C(Cl)CC2=C1
InChIInChI=1S/C11H5Cl2F3O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h2-3H,1H2,(H,17,18)
InChIKeyYQOWZRFENFTMJR-UHFFFAOYSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.06
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid
CID 91270142

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid?
The IUPAC name of 6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid (CID 91610313) is 6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid.
What is the SMILES notation for 6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid?
The canonical SMILES for 6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid is O=C(O)C1=C(C(F)(F)F)OC2=C(Cl)C=C(Cl)CC2=C1.
What is the InChIKey of 6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid?
The InChIKey is YQOWZRFENFTMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F3O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h2-3H,1H2,(H,17,18).
What are the key properties of 6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid?
6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid has a molecular weight of 313.06 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid is sourced from PubChem (CID 91610313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).