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

C11H6ClF3O3 — CID 10333811

IUPAC(2S)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)ccc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C11H6ClF3O3/c12-6-1-2-8-5(3-6)4-7(10(16)17)9(18-8)11(13,14)15/h1-4,9H,(H,16,17)/t9-/m0/s1
InChIKeyVEENGDJNDWZTOU-VIFPVBQESA-N
MW278.61 g/mol
LogP3.13
Rot. Bonds1

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

(2S)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 10333811) has the molecular formula C11H6ClF3O3 and a molecular weight of 278.61 g/mol. Its IUPAC name is (2S)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID10333811
Molecular FormulaC11H6ClF3O3
Molecular Weight278.61 g/mol
Exact Mass278.00
IUPAC Name(2S)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)ccc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C11H6ClF3O3/c12-6-1-2-8-5(3-6)4-7(10(16)17)9(18-8)11(13,14)15/h1-4,9H,(H,16,17)/t9-/m0/s1
InChIKeyVEENGDJNDWZTOU-VIFPVBQESA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.61
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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SC-75416
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3-(4-Chloro-2-cyclohexylphenoxy)propanoic acid
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6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9795652
6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9835721
6-chloro-7,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9901158

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 10333811) is (2S)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(Cl)ccc2O[C@@H]1C(F)(F)F.
What is the InChIKey of (2S)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is VEENGDJNDWZTOU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H6ClF3O3/c12-6-1-2-8-5(3-6)4-7(10(16)17)9(18-8)11(13,14)15/h1-4,9H,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 278.61 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 10333811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).