2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine

C15H18F3NO3 — CID 171557211

IUPAC2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CCC[C@@H]2O1
InChIInChI=1S/C15H18F3NO3/c1-14(2)21-10-6-3-5-9(13(10)22-14)20-12-8-4-7-11(19-12)15(16,17)18/h4,7-10,13H,3,5-6H2,1-2H3/t9-,10-,13+/m0/s1
InChIKeyGMNZVDQSCQDJIE-OUJBWJOFSA-N
MW317.31 g/mol
LogP3.55
Rot. Bonds2

About 2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine

2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine (PubChem CID 171557211) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine
PubChem CID171557211
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CCC[C@@H]2O1
InChIInChI=1S/C15H18F3NO3/c1-14(2)21-10-6-3-5-9(13(10)22-14)20-12-8-4-7-11(19-12)15(16,17)18/h4,7-10,13H,3,5-6H2,1-2H3/t9-,10-,13+/m0/s1
InChIKeyGMNZVDQSCQDJIE-OUJBWJOFSA-N
XLogP3.55
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine with MolForge

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Related Compounds

3-[2-[[6-(Trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenol
CID 172433299
2-(2-Phenoxyethoxy)-6-(trifluoromethyl)pyridine
CID 172434774
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-methyl-6-[2-[(2R)-oxan-2-yl]oxyethoxy]pyridine
CID 99842312
2-(1,3-Benzodioxol-5-yloxy)-6-fluoropyridine
CID 12042979
2-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluoropyridine
CID 13009134
2-Methyl-6-(oxolan-2-ylmethoxy)-4-(trifluoromethyl)pyridine
CID 23380589
2-Ethoxy-6-(trifluoromethyl)pyridine
CID 53217363
2-Isopropoxy-6-(trifluoromethyl)pyridine
CID 53217421
2-Propoxy-6-(trifluoromethyl)pyridine
CID 53661016

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine (CID 171557211) is 2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine is CC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CCC[C@@H]2O1.
What is the InChIKey of 2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine?
The InChIKey is GMNZVDQSCQDJIE-OUJBWJOFSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-14(2)21-10-6-3-5-9(13(10)22-14)20-12-8-4-7-11(19-12)15(16,17)18/h4,7-10,13H,3,5-6H2,1-2H3/t9-,10-,13+/m0/s1.
What are the key properties of 2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine?
2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine has a molecular weight of 317.31 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 171557211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).