6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C12H8BrF3O3 — CID 58934890

IUPAC6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C12H8BrF3O3/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)
InChIKeyILHUJLLYTPMLPK-UHFFFAOYSA-N
MW337.09 g/mol
LogP3.55
Rot. Bonds1

About 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934890) has the molecular formula C12H8BrF3O3 and a molecular weight of 337.09 g/mol. Its IUPAC name is 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934890
Molecular FormulaC12H8BrF3O3
Molecular Weight337.09 g/mol
Exact Mass335.96
IUPAC Name6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C12H8BrF3O3/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)
InChIKeyILHUJLLYTPMLPK-UHFFFAOYSA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.09
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid
CID 142958993
(2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine
CID 86599469
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154467531
(1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699845
6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10108917
8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
CID 142976588
[2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium
CID 149377247
8-chloro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylic acid
CID 71731734
N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide
CID 144889792
6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid
CID 118222227

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934890) is 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is Cc1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is ILHUJLLYTPMLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3O3/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).
What are the key properties of 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 337.09 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).