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

C18H20F3NO4 — CID 171558877

IUPAC2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
SMILESC=C=C[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/C18H20F3NO4/c1-5-7-11-15(16-14(10(2)23-11)25-17(3,4)26-16)24-13-9-6-8-12(22-13)18(19,20)21/h6-11,14-16H,1H2,2-4H3/t10-,11-,14+,15+,16+/m1/s1
InChIKeyRNEJZGXFVPRBCN-VMICZAGFSA-N
MW371.36 g/mol
LogP3.50
Rot. Bonds3

About 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-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-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine (PubChem CID 171558877) has the molecular formula C18H20F3NO4 and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-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-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
PubChem CID171558877
Molecular FormulaC18H20F3NO4
Molecular Weight371.36 g/mol
Exact Mass371.13
IUPAC Name2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
SMILESC=C=C[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/C18H20F3NO4/c1-5-7-11-15(16-14(10(2)23-11)25-17(3,4)26-16)24-13-9-6-8-12(22-13)18(19,20)21/h6-11,14-16H,1H2,2-4H3/t10-,11-,14+,15+,16+/m1/s1
InChIKeyRNEJZGXFVPRBCN-VMICZAGFSA-N
XLogP3.50
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-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-trimethyl-6-propa-1,2-dienyl-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-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine (CID 171558877) is 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-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-trimethyl-6-propa-1,2-dienyl-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-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine is C=C=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-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine?
The InChIKey is RNEJZGXFVPRBCN-VMICZAGFSA-N. The full InChI is InChI=1S/C18H20F3NO4/c1-5-7-11-15(16-14(10(2)23-11)25-17(3,4)26-16)24-13-9-6-8-12(22-13)18(19,20)21/h6-11,14-16H,1H2,2-4H3/t10-,11-,14+,15+,16+/m1/s1.
What are the key properties of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-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-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine has a molecular weight of 371.36 g/mol, XLogP of 3.50, 3 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-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 171558877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).