6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C13H8ClF3O3 — CID 22638948

IUPAC6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESC#Cc1cc2c(cc1Cl)CC(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C13H8ClF3O3/c1-2-6-5-10-7(4-9(6)14)3-8(12(18)19)11(20-10)13(15,16)17/h1,4-5,8,11H,3H2,(H,18,19)
InChIKeyJYGDTIAPCZPSFY-UHFFFAOYSA-N
MW304.65 g/mol
LogP2.89
Rot. Bonds1

About 6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638948) has the molecular formula C13H8ClF3O3 and a molecular weight of 304.65 g/mol. Its IUPAC name is 6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638948
Molecular FormulaC13H8ClF3O3
Molecular Weight304.65 g/mol
Exact Mass304.01
IUPAC Name6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESC#Cc1cc2c(cc1Cl)CC(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C13H8ClF3O3/c1-2-6-5-10-7(4-9(6)14)3-8(12(18)19)11(20-10)13(15,16)17/h1,4-5,8,11H,3H2,(H,18,19)
InChIKeyJYGDTIAPCZPSFY-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.65
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638948) is 6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is C#Cc1cc2c(cc1Cl)CC(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is JYGDTIAPCZPSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3O3/c1-2-6-5-10-7(4-9(6)14)3-8(12(18)19)11(20-10)13(15,16)17/h1,4-5,8,11H,3H2,(H,18,19).
What are the key properties of 6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 304.65 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).