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

C17H19F4NO5 — CID 135032075

IUPAC2-[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
SMILESC=C(C(Oc1cccc(F)n1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)C(F)(F)F
InChIInChI=1S/C17H19F4NO5/c1-8(17(19,20)21)11(24-10-7-5-6-9(18)22-10)13-12(23-4)14-15(25-13)27-16(2,3)26-14/h5-7,11-15H,1H2,2-4H3/t11?,12-,13+,14+,15+/m0/s1
InChIKeyLGIHUTAFXSGYSY-ADSKKKOISA-N
MW393.33 g/mol
LogP2.98
Rot. Bonds5

About 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

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 (PubChem CID 135032075) has the molecular formula C17H19F4NO5 and a molecular weight of 393.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135032075
Molecular FormulaC17H19F4NO5
Molecular Weight393.33 g/mol
Exact Mass393.12
IUPAC Name2-[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
SMILESC=C(C(Oc1cccc(F)n1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)C(F)(F)F
InChIInChI=1S/C17H19F4NO5/c1-8(17(19,20)21)11(24-10-7-5-6-9(18)22-10)13-12(23-4)14-15(25-13)27-16(2,3)26-14/h5-7,11-15H,1H2,2-4H3/t11?,12-,13+,14+,15+/m0/s1
InChIKeyLGIHUTAFXSGYSY-ADSKKKOISA-N
XLogP2.98
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluoropyridine
CID 13009134
6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine
CID 118005094
6-butoxy-3-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine
CID 118152314
6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine
CID 118612448
(4R,5R)-4-butoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol
CID 118618012
[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 171556666
3-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol
CID 171557539
[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoropropyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 171558336
(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 171558382
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
[(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]methanol
CID 171558433
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C(Oc1cccc(F)n1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is LGIHUTAFXSGYSY-ADSKKKOISA-N. The full InChI is InChI=1S/C17H19F4NO5/c1-8(17(19,20)21)11(24-10-7-5-6-9(18)22-10)13-12(23-4)14-15(25-13)27-16(2,3)26-14/h5-7,11-15H,1H2,2-4H3/t11?,12-,13+,14+,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 393.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135032075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).