6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid

C13H11F3O4 — CID 163938213

IUPAC6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(OC(F)(F)F)ccc2OC12CC2
InChIInChI=1S/C13H11F3O4/c14-13(15,16)19-8-1-2-10-7(5-8)6-9(11(17)18)12(20-10)3-4-12/h1-2,5,9H,3-4,6H2,(H,17,18)
InChIKeyROQXOQVQEQUXGU-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.75
Rot. Bonds2

About 6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid

6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid (PubChem CID 163938213) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid.

Molecular Properties

Compound Name6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid
PubChem CID163938213
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(OC(F)(F)F)ccc2OC12CC2
InChIInChI=1S/C13H11F3O4/c14-13(15,16)19-8-1-2-10-7(5-8)6-9(11(17)18)12(20-10)3-4-12/h1-2,5,9H,3-4,6H2,(H,17,18)
InChIKeyROQXOQVQEQUXGU-UHFFFAOYSA-N
XLogP2.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid?
The IUPAC name of 6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid (CID 163938213) is 6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid.
What is the SMILES notation for 6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid?
The canonical SMILES for 6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid is O=C(O)C1Cc2cc(OC(F)(F)F)ccc2OC12CC2.
What is the InChIKey of 6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid?
The InChIKey is ROQXOQVQEQUXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4/c14-13(15,16)19-8-1-2-10-7(5-8)6-9(11(17)18)12(20-10)3-4-12/h1-2,5,9H,3-4,6H2,(H,17,18).
What are the key properties of 6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid?
6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid has a molecular weight of 288.22 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid is sourced from PubChem (CID 163938213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).