ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C15H17F3O4 — CID 142947320

IUPACethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC.CCc1cc2c(cc1O)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C13H11F3O4.C2H6/c1-2-6-3-7-4-8(12(18)19)11(13(14,15)16)20-10(7)5-9(6)17;1-2/h3-5,11,17H,2H2,1H3,(H,18,19);1-2H3
InChIKeySJBBIUMHHXGLRK-UHFFFAOYSA-N
MW318.29 g/mol
LogP3.77
Rot. Bonds2

About ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 142947320) has the molecular formula C15H17F3O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Nameethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID142947320
Molecular FormulaC15H17F3O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Nameethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC.CCc1cc2c(cc1O)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C13H11F3O4.C2H6/c1-2-6-3-7-4-8(12(18)19)11(13(14,15)16)20-10(7)5-9(6)17;1-2/h3-5,11,17H,2H2,1H3,(H,18,19);1-2H3
InChIKeySJBBIUMHHXGLRK-UHFFFAOYSA-N
XLogP3.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
7-(2-bromoethyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 151572709
7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947310
6-chloro-7-pentyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142650160
6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934511
(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid
CID 54085707
8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 118222220
6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947240
6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934607
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
(2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934594

Frequently Asked Questions

What is the IUPAC name of ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 142947320) is ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CC.CCc1cc2c(cc1O)OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is SJBBIUMHHXGLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4.C2H6/c1-2-6-3-7-4-8(12(18)19)11(13(14,15)16)20-10(7)5-9(6)17;1-2/h3-5,11,17H,2H2,1H3,(H,18,19);1-2H3.
What are the key properties of ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 318.29 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 142947320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).