6-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine

C14H18F3N3O — CID 122132603

IUPAC6-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
SMILESCN1CCC2OCCN(c3ccc(C(F)(F)F)cn3)C2C1
InChIInChI=1S/C14H18F3N3O/c1-19-5-4-12-11(9-19)20(6-7-21-12)13-3-2-10(8-18-13)14(15,16)17/h2-3,8,11-12H,4-7,9H2,1H3
InChIKeyVEYKLGHONCLXOQ-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.01
Rot. Bonds1

About 6-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine

6-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine (PubChem CID 122132603) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 6-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine.

Molecular Properties

Compound Name6-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
PubChem CID122132603
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name6-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
SMILESCN1CCC2OCCN(c3ccc(C(F)(F)F)cn3)C2C1
InChIInChI=1S/C14H18F3N3O/c1-19-5-4-12-11(9-19)20(6-7-21-12)13-3-2-10(8-18-13)14(15,16)17/h2-3,8,11-12H,4-7,9H2,1H3
InChIKeyVEYKLGHONCLXOQ-UHFFFAOYSA-N
XLogP2.01
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The IUPAC name of 6-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine (CID 122132603) is 6-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine.
What is the SMILES notation for 6-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The canonical SMILES for 6-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine is CN1CCC2OCCN(c3ccc(C(F)(F)F)cn3)C2C1.
What is the InChIKey of 6-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The InChIKey is VEYKLGHONCLXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-19-5-4-12-11(9-19)20(6-7-21-12)13-3-2-10(8-18-13)14(15,16)17/h2-3,8,11-12H,4-7,9H2,1H3.
What are the key properties of 6-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
6-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine has a molecular weight of 301.31 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine is sourced from PubChem (CID 122132603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).