6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C13H12ClF3O4 — CID 22638868

IUPAC6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCOCc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)C2
InChIInChI=1S/C13H12ClF3O4/c1-20-5-7-3-8(14)2-6-4-9(12(18)19)11(13(15,16)17)21-10(6)7/h2-3,9,11H,4-5H2,1H3,(H,18,19)
InChIKeyMYSLEKCROFUUKY-UHFFFAOYSA-N
MW324.68 g/mol
LogP3.05
Rot. Bonds3

About 6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638868) has the molecular formula C13H12ClF3O4 and a molecular weight of 324.68 g/mol. Its IUPAC name is 6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638868
Molecular FormulaC13H12ClF3O4
Molecular Weight324.68 g/mol
Exact Mass324.04
IUPAC Name6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCOCc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)C2
InChIInChI=1S/C13H12ClF3O4/c1-20-5-7-3-8(14)2-6-4-9(12(18)19)11(13(15,16)17)21-10(6)7/h2-3,9,11H,4-5H2,1H3,(H,18,19)
InChIKeyMYSLEKCROFUUKY-UHFFFAOYSA-N
XLogP3.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.68
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638868) is 6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is COCc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)C2.
What is the InChIKey of 6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is MYSLEKCROFUUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3O4/c1-20-5-7-3-8(14)2-6-4-9(12(18)19)11(13(15,16)17)21-10(6)7/h2-3,9,11H,4-5H2,1H3,(H,18,19).
What are the key properties of 6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 324.68 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(methoxymethyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).