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

C13H8ClF3O3 — CID 87987501

IUPAC(2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESC#Cc1cc(Cl)cc2c1O[C@H](C(F)(F)F)[C@H](C(=O)O)C2
InChIInChI=1S/C13H8ClF3O3/c1-2-6-3-8(14)4-7-5-9(12(18)19)11(13(15,16)17)20-10(6)7/h1,3-4,9,11H,5H2,(H,18,19)/t9-,11+/m1/s1
InChIKeyFCLNVDFFTYYATE-KOLCDFICSA-N
MW304.65 g/mol
LogP2.89
Rot. Bonds1

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

(2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 87987501) has the molecular formula C13H8ClF3O3 and a molecular weight of 304.65 g/mol. Its IUPAC name is (2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID87987501
Molecular FormulaC13H8ClF3O3
Molecular Weight304.65 g/mol
Exact Mass304.01
IUPAC Name(2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESC#Cc1cc(Cl)cc2c1O[C@H](C(F)(F)F)[C@H](C(=O)O)C2
InChIInChI=1S/C13H8ClF3O3/c1-2-6-3-8(14)4-7-5-9(12(18)19)11(13(15,16)17)20-10(6)7/h1,3-4,9,11H,5H2,(H,18,19)/t9-,11+/m1/s1
InChIKeyFCLNVDFFTYYATE-KOLCDFICSA-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'}

Analyze (2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638968
6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639050
6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638948
6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 87988242
8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638892
6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638913
6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639006
(2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 10269293
8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638962
7-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638867
6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639052
6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639037

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 87987501) is (2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is C#Cc1cc(Cl)cc2c1O[C@H](C(F)(F)F)[C@H](C(=O)O)C2.
What is the InChIKey of (2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is FCLNVDFFTYYATE-KOLCDFICSA-N. The full InChI is InChI=1S/C13H8ClF3O3/c1-2-6-3-8(14)4-7-5-9(12(18)19)11(13(15,16)17)20-10(6)7/h1,3-4,9,11H,5H2,(H,18,19)/t9-,11+/m1/s1.
What are the key properties of (2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
(2S,3R)-6-chloro-8-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 (2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 87987501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).