8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C34H38F6O6 — CID 157276410

IUPAC8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCc1cc2c(c(C(C)(C)C)c1)OC(C(F)(F)F)C(C(=O)O)=C2.CCc1cc2c(c(C(C)(C)C)c1)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/2C17H19F3O3/c2*1-5-9-6-10-8-11(15(21)22)14(17(18,19)20)23-13(10)12(7-9)16(2,3)4/h2*6-8,14H,5H2,1-4H3,(H,21,22)
InChIKeyAZDQEXZPHGRFFH-UHFFFAOYSA-N
MW656.66 g/mol
LogP8.68
Rot. Bonds4

About 8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 157276410) has the molecular formula C34H38F6O6 and a molecular weight of 656.66 g/mol. Its IUPAC name is 8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID157276410
Molecular FormulaC34H38F6O6
Molecular Weight656.66 g/mol
Exact Mass656.26
IUPAC Name8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCc1cc2c(c(C(C)(C)C)c1)OC(C(F)(F)F)C(C(=O)O)=C2.CCc1cc2c(c(C(C)(C)C)c1)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/2C17H19F3O3/c2*1-5-9-6-10-8-11(15(21)22)14(17(18,19)20)23-13(10)12(7-9)16(2,3)4/h2*6-8,14H,5H2,1-4H3,(H,21,22)
InChIKeyAZDQEXZPHGRFFH-UHFFFAOYSA-N
XLogP8.68
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.66
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10108917
sodium;6,8-diethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydride
CID 174500739
8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 118222220
methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 142970795
(2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158478916
8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;pyridine
CID 87870468
8-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid pentafluoride
CID 159983159
6-(pentafluoro-λ6-sulfanyl)-8-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 137412826
6-hydroxy-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158268069
8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 52942642
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934890

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 157276410) is 8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCc1cc2c(c(C(C)(C)C)c1)OC(C(F)(F)F)C(C(=O)O)=C2.CCc1cc2c(c(C(C)(C)C)c1)OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is AZDQEXZPHGRFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H19F3O3/c2*1-5-9-6-10-8-11(15(21)22)14(17(18,19)20)23-13(10)12(7-9)16(2,3)4/h2*6-8,14H,5H2,1-4H3,(H,21,22).
What are the key properties of 8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 656.66 g/mol, XLogP of 8.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 157276410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).