8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C13H8F6O5 — CID 52942642

IUPAC8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C13H8F6O5/c1-22-8-4-6(24-13(17,18)19)2-5-3-7(11(20)21)10(12(14,15)16)23-9(5)8/h2-4,10H,1H3,(H,20,21)
InChIKeyPBGRARHEVYPEOU-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.39
Rot. Bonds3

About 8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 52942642) has the molecular formula C13H8F6O5 and a molecular weight of 358.19 g/mol. Its IUPAC name is 8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID52942642
Molecular FormulaC13H8F6O5
Molecular Weight358.19 g/mol
Exact Mass358.03
IUPAC Name8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C13H8F6O5/c1-22-8-4-6(24-13(17,18)19)2-5-3-7(11(20)21)10(12(14,15)16)23-9(5)8/h2-4,10H,1H3,(H,20,21)
InChIKeyPBGRARHEVYPEOU-UHFFFAOYSA-N
XLogP3.39
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-hydroxy-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158268069
8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;pyridine
CID 87870468
(2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158478916
methyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154502126
6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934724
ethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 138563884
6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11189854
6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 174366672
6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10108917
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 157276410
(1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11635490

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 52942642) is 8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is COc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is PBGRARHEVYPEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6O5/c1-22-8-4-6(24-13(17,18)19)2-5-3-7(11(20)21)10(12(14,15)16)23-9(5)8/h2-4,10H,1H3,(H,20,21).
What are the key properties of 8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 358.19 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 52942642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).