2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

C14H18F4N2O3 — CID 178008312

IUPAC2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESCC1(C)OC2CCNCC2O1.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C8H15NO2.C6H3F4NO/c1-8(2)10-6-3-4-9-5-7(6)11-8;7-6(8,9)4-2-1-3-5(11-4)12-10/h6-7,9H,3-5H2,1-2H3;1-3H
InChIKeyRLQRHWHVTRTTKO-UHFFFAOYSA-N
MW338.30 g/mol
LogP2.86
Rot. Bonds1

About 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (PubChem CID 178008312) has the molecular formula C14H18F4N2O3 and a molecular weight of 338.30 g/mol. Its IUPAC name is 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.

Molecular Properties

Compound Name2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
PubChem CID178008312
Molecular FormulaC14H18F4N2O3
Molecular Weight338.30 g/mol
Exact Mass338.13
IUPAC Name2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESCC1(C)OC2CCNCC2O1.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C8H15NO2.C6H3F4NO/c1-8(2)10-6-3-4-9-5-7(6)11-8;7-6(8,9)4-2-1-3-5(11-4)12-10/h6-7,9H,3-5H2,1-2H3;1-3H
InChIKeyRLQRHWHVTRTTKO-UHFFFAOYSA-N
XLogP2.86
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite with MolForge

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Related Compounds

(7R,8aS)-7-[6-(trifluoromethyl)pyridin-2-yl]oxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 71547982
4-ethynyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171556975
(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171556990
benzene;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite;2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 171557145
(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile
CID 171557252
2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide
CID 171557288
(3aS,7S,7aR)-2,2,5-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171557664
[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
CID 171557780
(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanamine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171557989
2-(Aminomethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558141
[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
CID 171558493
[(4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
CID 171558521

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The IUPAC name of 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (CID 178008312) is 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.
What is the SMILES notation for 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The canonical SMILES for 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is CC1(C)OC2CCNCC2O1.FOc1cccc(C(F)(F)F)n1.
What is the InChIKey of 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The InChIKey is RLQRHWHVTRTTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C6H3F4NO/c1-8(2)10-6-3-4-9-5-7(6)11-8;7-6(8,9)4-2-1-3-5(11-4)12-10/h6-7,9H,3-5H2,1-2H3;1-3H.
What are the key properties of 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite has a molecular weight of 338.30 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is sourced from PubChem (CID 178008312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).