6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C19H23F3O3 — CID 10108917

IUPAC6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C19H23F3O3/c1-17(2,3)11-7-10-8-12(16(23)24)15(19(20,21)22)25-14(10)13(9-11)18(4,5)6/h7-9,15H,1-6H3,(H,23,24)
InChIKeyUYZVEGRAOSUKSM-UHFFFAOYSA-N
MW356.38 g/mol
LogP5.07
Rot. Bonds1

About 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 10108917) has the molecular formula C19H23F3O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID10108917
Molecular FormulaC19H23F3O3
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Name6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C19H23F3O3/c1-17(2,3)11-7-10-8-12(16(23)24)15(19(20,21)22)25-14(10)13(9-11)18(4,5)6/h7-9,15H,1-6H3,(H,23,24)
InChIKeyUYZVEGRAOSUKSM-UHFFFAOYSA-N
XLogP5.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.38
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 10108917) is 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is UYZVEGRAOSUKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O3/c1-17(2,3)11-7-10-8-12(16(23)24)15(19(20,21)22)25-14(10)13(9-11)18(4,5)6/h7-9,15H,1-6H3,(H,23,24).
What are the key properties of 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 10108917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).