(2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C12H8ClF3O3 — CID 118720947

IUPAC(2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILES[2H]C([2H])([2H])c1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C12H8ClF3O3/c1-5-2-7(13)3-6-4-8(11(17)18)10(12(14,15)16)19-9(5)6/h2-4,10H,1H3,(H,17,18)/t10-/m0/s1/i1D3
InChIKeyNONBXOPYDWLZGR-ASGODXDTSA-N
MW295.66 g/mol
LogP3.44
Rot. Bonds2

About (2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 118720947) has the molecular formula C12H8ClF3O3 and a molecular weight of 295.66 g/mol. Its IUPAC name is (2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID118720947
Molecular FormulaC12H8ClF3O3
Molecular Weight295.66 g/mol
Exact Mass295.03
IUPAC Name(2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILES[2H]C([2H])([2H])c1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C12H8ClF3O3/c1-5-2-7(13)3-6-4-8(11(17)18)10(12(14,15)16)19-9(5)6/h2-4,10H,1H3,(H,17,18)/t10-/m0/s1/i1D3
InChIKeyNONBXOPYDWLZGR-ASGODXDTSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.66
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-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

SC-75416
CID 9858913
6-Chloro-2-oxo-2H-chromene-3-carboxylic acid
CID 271643
(2s)-6,8-Dichloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid
CID 9831791
(2r)-6,8-Dichloro-7-(2-Methylpropoxy)-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid
CID 46926545
6-chloro-2H-chromene-3-carboxylic acid
CID 596929
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
7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 9905741
8-chloro-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9922118
8-chloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9922659
6,7-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9966560

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 118720947) is (2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is [2H]C([2H])([2H])c1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of (2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is NONBXOPYDWLZGR-ASGODXDTSA-N. The full InChI is InChI=1S/C12H8ClF3O3/c1-5-2-7(13)3-6-4-8(11(17)18)10(12(14,15)16)19-9(5)6/h2-4,10H,1H3,(H,17,18)/t10-/m0/s1/i1D3.
What are the key properties of (2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 295.66 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 118720947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).