2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine

C16H20F3NO4 — CID 171558384

IUPAC2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
SMILESC[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C16H20F3NO4/c1-8-12(14-13(9(2)21-8)23-15(3,4)24-14)22-11-7-5-6-10(20-11)16(17,18)19/h5-9,12-14H,1-4H3/t8-,9-,12+,13+,14-/m1/s1
InChIKeyVXKLHHPMWKAHJM-YDPIIYCHSA-N
MW347.33 g/mol
LogP3.18
Rot. Bonds2

About 2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine

2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine (PubChem CID 171558384) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
PubChem CID171558384
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
SMILESC[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C16H20F3NO4/c1-8-12(14-13(9(2)21-8)23-15(3,4)24-14)22-11-7-5-6-10(20-11)16(17,18)19/h5-9,12-14H,1-4H3/t8-,9-,12+,13+,14-/m1/s1
InChIKeyVXKLHHPMWKAHJM-YDPIIYCHSA-N
XLogP3.18
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine with MolForge

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Related Compounds

2-(2-Phenoxyethoxy)-6-(trifluoromethyl)pyridine
CID 172434774
2-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(trifluoromethyl)prop-2-enoxy]-6-fluoropyridine
CID 135032075
2-[(1,1,1,3,3,3-Hexafluoropropan-2-yl)oxy]-6-methylpyridine
CID 166449996
(R)-6-((6-(trifluoromethyl)pyridin-2-yl)oxy)hexane-1,4-diyl diacetate
CID 168011254
(Z)-2-(hex-3-en-1-yloxy)-6-(trifluoromethyl)pyridine
CID 168011282
2-((6-(Trifluoromethyl)pyridin-2-yl)oxy)ethan-1-ol
CID 84596667
2-methyl-6-[2-[(2R)-oxan-2-yl]oxyethoxy]pyridine
CID 99842312
2-[2-(2-Fluoroethoxy)ethoxy]-6-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]pyridine
CID 11014057
2-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluoropyridine
CID 13009134
2-[(7,7,9,9-Tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine
CID 18681721
1,1,1-Trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol
CID 19753530
2-Trifluoromethyl-6-(4-methoxyphenoxy)pyridine
CID 22754230

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine (CID 171558384) is 2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine is C[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1cccc(C(F)(F)F)n1.
What is the InChIKey of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine?
The InChIKey is VXKLHHPMWKAHJM-YDPIIYCHSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-8-12(14-13(9(2)21-8)23-15(3,4)24-14)22-11-7-5-6-10(20-11)16(17,18)19/h5-9,12-14H,1-4H3/t8-,9-,12+,13+,14-/m1/s1.
What are the key properties of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine?
2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine has a molecular weight of 347.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,4R,6R,7S,7aR)-2,2,4,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 171558384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).