2,2,8-trifluoro-6-(4-methyl-1,3-dioxetan-2-yl)-3,4-dihydrochromene

C12H11F3O3 — CID 162550995

IUPAC2,2,8-trifluoro-6-(4-methyl-1,3-dioxetan-2-yl)-3,4-dihydrochromene
SMILESCC1OC(c2cc(F)c3c(c2)CCC(F)(F)O3)O1
InChIInChI=1S/C12H11F3O3/c1-6-16-11(17-6)8-4-7-2-3-12(14,15)18-10(7)9(13)5-8/h4-6,11H,2-3H2,1H3
InChIKeyNDSLALIWMRGQQM-UHFFFAOYSA-N
MW260.21 g/mol
LogP3.13
Rot. Bonds1

About 2,2,8-trifluoro-6-(4-methyl-1,3-dioxetan-2-yl)-3,4-dihydrochromene

2,2,8-trifluoro-6-(4-methyl-1,3-dioxetan-2-yl)-3,4-dihydrochromene (PubChem CID 162550995) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 2,2,8-trifluoro-6-(4-methyl-1,3-dioxetan-2-yl)-3,4-dihydrochromene.

Molecular Properties

Compound Name2,2,8-trifluoro-6-(4-methyl-1,3-dioxetan-2-yl)-3,4-dihydrochromene
PubChem CID162550995
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name2,2,8-trifluoro-6-(4-methyl-1,3-dioxetan-2-yl)-3,4-dihydrochromene
SMILESCC1OC(c2cc(F)c3c(c2)CCC(F)(F)O3)O1
InChIInChI=1S/C12H11F3O3/c1-6-16-11(17-6)8-4-7-2-3-12(14,15)18-10(7)9(13)5-8/h4-6,11H,2-3H2,1H3
InChIKeyNDSLALIWMRGQQM-UHFFFAOYSA-N
XLogP3.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,8-trifluoro-6-(4-methyl-1,3-dioxetan-2-yl)-3,4-dihydrochromene?
The IUPAC name of 2,2,8-trifluoro-6-(4-methyl-1,3-dioxetan-2-yl)-3,4-dihydrochromene (CID 162550995) is 2,2,8-trifluoro-6-(4-methyl-1,3-dioxetan-2-yl)-3,4-dihydrochromene.
What is the SMILES notation for 2,2,8-trifluoro-6-(4-methyl-1,3-dioxetan-2-yl)-3,4-dihydrochromene?
The canonical SMILES for 2,2,8-trifluoro-6-(4-methyl-1,3-dioxetan-2-yl)-3,4-dihydrochromene is CC1OC(c2cc(F)c3c(c2)CCC(F)(F)O3)O1.
What is the InChIKey of 2,2,8-trifluoro-6-(4-methyl-1,3-dioxetan-2-yl)-3,4-dihydrochromene?
The InChIKey is NDSLALIWMRGQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-6-16-11(17-6)8-4-7-2-3-12(14,15)18-10(7)9(13)5-8/h4-6,11H,2-3H2,1H3.
What are the key properties of 2,2,8-trifluoro-6-(4-methyl-1,3-dioxetan-2-yl)-3,4-dihydrochromene?
2,2,8-trifluoro-6-(4-methyl-1,3-dioxetan-2-yl)-3,4-dihydrochromene has a molecular weight of 260.21 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,8-trifluoro-6-(4-methyl-1,3-dioxetan-2-yl)-3,4-dihydrochromene is sourced from PubChem (CID 162550995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).