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

C14H17F3N2O3 — CID 171558569

IUPAC(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CNC[C@@H]2O1
InChIInChI=1S/C14H17F3N2O3/c1-13(2)21-9-7-18-6-8(12(9)22-13)20-11-5-3-4-10(19-11)14(15,16)17/h3-5,8-9,12,18H,6-7H2,1-2H3/t8-,9-,12+/m0/s1
InChIKeyIBYOULLGHCOYRY-HOTUBEGUSA-N
MW318.30 g/mol
LogP1.97
Rot. Bonds2

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

(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine (PubChem CID 171558569) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine.

Molecular Properties

Compound Name(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine
PubChem CID171558569
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CNC[C@@H]2O1
InChIInChI=1S/C14H17F3N2O3/c1-13(2)21-9-7-18-6-8(12(9)22-13)20-11-5-3-4-10(19-11)14(15,16)17/h3-5,8-9,12,18H,6-7H2,1-2H3/t8-,9-,12+/m0/s1
InChIKeyIBYOULLGHCOYRY-HOTUBEGUSA-N
XLogP1.97
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine?
The IUPAC name of (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine (CID 171558569) is (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine.
What is the SMILES notation for (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine?
The canonical SMILES for (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine is CC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CNC[C@@H]2O1.
What is the InChIKey of (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine?
The InChIKey is IBYOULLGHCOYRY-HOTUBEGUSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-13(2)21-9-7-18-6-8(12(9)22-13)20-11-5-3-4-10(19-11)14(15,16)17/h3-5,8-9,12,18H,6-7H2,1-2H3/t8-,9-,12+/m0/s1.
What are the key properties of (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine?
(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine has a molecular weight of 318.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine is sourced from PubChem (CID 171558569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).