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

C13H8F6O4 — CID 52942695

IUPAC(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C13H8F6O4/c1-5-2-7(23-13(17,18)19)3-6-4-8(11(20)21)10(12(14,15)16)22-9(5)6/h2-4,10H,1H3,(H,20,21)/t10-/m0/s1
InChIKeyJOBQMBHNCXPGBC-JTQLQIEISA-N
MW342.19 g/mol
LogP3.68
Rot. Bonds2

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

(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 52942695) has the molecular formula C13H8F6O4 and a molecular weight of 342.19 g/mol. Its IUPAC name is (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID52942695
Molecular FormulaC13H8F6O4
Molecular Weight342.19 g/mol
Exact Mass342.03
IUPAC Name(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C13H8F6O4/c1-5-2-7(23-13(17,18)19)3-6-4-8(11(20)21)10(12(14,15)16)22-9(5)6/h2-4,10H,1H3,(H,20,21)/t10-/m0/s1
InChIKeyJOBQMBHNCXPGBC-JTQLQIEISA-N
XLogP3.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 52942695) is (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is Cc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is JOBQMBHNCXPGBC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H8F6O4/c1-5-2-7(23-13(17,18)19)3-6-4-8(11(20)21)10(12(14,15)16)22-9(5)6/h2-4,10H,1H3,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 52942695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).