(2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C13H10BrF3O3 — CID 130211302

IUPAC(2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILES[2H]C([2H])([2H])c1c(Br)c(C)cc2c1C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C13H10BrF3O3/c1-5-3-9-7(6(2)10(5)14)4-8(12(18)19)11(20-9)13(15,16)17/h3-4,11H,1-2H3,(H,18,19)/t11-/m0/s1/i2D3
InChIKeyZAEJFCCEYBSYJM-XTRIYBSESA-N
MW354.14 g/mol
LogP3.86
Rot. Bonds2

About (2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 130211302) has the molecular formula C13H10BrF3O3 and a molecular weight of 354.14 g/mol. Its IUPAC name is (2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID130211302
Molecular FormulaC13H10BrF3O3
Molecular Weight354.14 g/mol
Exact Mass353.00
IUPAC Name(2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILES[2H]C([2H])([2H])c1c(Br)c(C)cc2c1C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C13H10BrF3O3/c1-5-3-9-7(6(2)10(5)14)4-8(12(18)19)11(20-9)13(15,16)17/h3-4,11H,1-2H3,(H,18,19)/t11-/m0/s1/i2D3
InChIKeyZAEJFCCEYBSYJM-XTRIYBSESA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11609224
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118240379
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154467529
6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934890
aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889764
5,7-dichloro-6-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11245248
(2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 159483702
6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934607
5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 154260508
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484

Frequently Asked Questions

What is the IUPAC name of (2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 130211302) is (2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is [2H]C([2H])([2H])c1c(Br)c(C)cc2c1C=C(C(=O)O)[C@@H](C(F)(F)F)O2.
What is the InChIKey of (2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is ZAEJFCCEYBSYJM-XTRIYBSESA-N. The full InChI is InChI=1S/C13H10BrF3O3/c1-5-3-9-7(6(2)10(5)14)4-8(12(18)19)11(20-9)13(15,16)17/h3-4,11H,1-2H3,(H,18,19)/t11-/m0/s1/i2D3.
What are the key properties of (2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 354.14 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 130211302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).