8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine;ethane;methane

C15H21ClF3NO2 — CID 145145947

IUPAC8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine;ethane;methane
SMILESC.CC.CC1CCOc2c1cc(C1(C(F)(F)F)CO1)nc2Cl
InChIInChI=1S/C12H11ClF3NO2.C2H6.CH4/c1-6-2-3-18-9-7(6)4-8(17-10(9)13)11(5-19-11)12(14,15)16;1-2;/h4,6H,2-3,5H2,1H3;1-2H3;1H4
InChIKeyYQIZOPHAPAUZQG-UHFFFAOYSA-N
MW339.79 g/mol
LogP5.07
Rot. Bonds1

About 8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine;ethane;methane

8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine;ethane;methane (PubChem CID 145145947) has the molecular formula C15H21ClF3NO2 and a molecular weight of 339.79 g/mol. Its IUPAC name is 8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine;ethane;methane.

Molecular Properties

Compound Name8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine;ethane;methane
PubChem CID145145947
Molecular FormulaC15H21ClF3NO2
Molecular Weight339.79 g/mol
Exact Mass339.12
IUPAC Name8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine;ethane;methane
SMILESC.CC.CC1CCOc2c1cc(C1(C(F)(F)F)CO1)nc2Cl
InChIInChI=1S/C12H11ClF3NO2.C2H6.CH4/c1-6-2-3-18-9-7(6)4-8(17-10(9)13)11(5-19-11)12(14,15)16;1-2;/h4,6H,2-3,5H2,1H3;1-2H3;1H4
InChIKeyYQIZOPHAPAUZQG-UHFFFAOYSA-N
XLogP5.07
TPSA34.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.79
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine;ethane;methane?
The IUPAC name of 8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine;ethane;methane (CID 145145947) is 8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine;ethane;methane.
What is the SMILES notation for 8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine;ethane;methane?
The canonical SMILES for 8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine;ethane;methane is C.CC.CC1CCOc2c1cc(C1(C(F)(F)F)CO1)nc2Cl.
What is the InChIKey of 8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine;ethane;methane?
The InChIKey is YQIZOPHAPAUZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO2.C2H6.CH4/c1-6-2-3-18-9-7(6)4-8(17-10(9)13)11(5-19-11)12(14,15)16;1-2;/h4,6H,2-3,5H2,1H3;1-2H3;1H4.
What are the key properties of 8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine;ethane;methane?
8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine;ethane;methane has a molecular weight of 339.79 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine;ethane;methane is sourced from PubChem (CID 145145947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).