(3S,5R)-3-methyl-5-[6-(3,3,3-trifluoropropoxy)pyridazin-3-yl]morpholine

C12H16F3N3O2 — CID 164536974

IUPAC(3S,5R)-3-methyl-5-[6-(3,3,3-trifluoropropoxy)pyridazin-3-yl]morpholine
SMILESC[C@H]1COC[C@@H](c2ccc(OCCC(F)(F)F)nn2)N1
InChIInChI=1S/C12H16F3N3O2/c1-8-6-19-7-10(16-8)9-2-3-11(18-17-9)20-5-4-12(13,14)15/h2-3,8,10,16H,4-7H2,1H3/t8-,10-/m0/s1
InChIKeyRORCTRZKOPGPBT-WPRPVWTQSA-N
MW291.27 g/mol
LogP1.86
Rot. Bonds4

About (3S,5R)-3-methyl-5-[6-(3,3,3-trifluoropropoxy)pyridazin-3-yl]morpholine

(3S,5R)-3-methyl-5-[6-(3,3,3-trifluoropropoxy)pyridazin-3-yl]morpholine (PubChem CID 164536974) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is (3S,5R)-3-methyl-5-[6-(3,3,3-trifluoropropoxy)pyridazin-3-yl]morpholine.

Molecular Properties

Compound Name(3S,5R)-3-methyl-5-[6-(3,3,3-trifluoropropoxy)pyridazin-3-yl]morpholine
PubChem CID164536974
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name(3S,5R)-3-methyl-5-[6-(3,3,3-trifluoropropoxy)pyridazin-3-yl]morpholine
SMILESC[C@H]1COC[C@@H](c2ccc(OCCC(F)(F)F)nn2)N1
InChIInChI=1S/C12H16F3N3O2/c1-8-6-19-7-10(16-8)9-2-3-11(18-17-9)20-5-4-12(13,14)15/h2-3,8,10,16H,4-7H2,1H3/t8-,10-/m0/s1
InChIKeyRORCTRZKOPGPBT-WPRPVWTQSA-N
XLogP1.86
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-methyl-5-[6-(3,3,3-trifluoropropoxy)pyridazin-3-yl]morpholine?
The IUPAC name of (3S,5R)-3-methyl-5-[6-(3,3,3-trifluoropropoxy)pyridazin-3-yl]morpholine (CID 164536974) is (3S,5R)-3-methyl-5-[6-(3,3,3-trifluoropropoxy)pyridazin-3-yl]morpholine.
What is the SMILES notation for (3S,5R)-3-methyl-5-[6-(3,3,3-trifluoropropoxy)pyridazin-3-yl]morpholine?
The canonical SMILES for (3S,5R)-3-methyl-5-[6-(3,3,3-trifluoropropoxy)pyridazin-3-yl]morpholine is C[C@H]1COC[C@@H](c2ccc(OCCC(F)(F)F)nn2)N1.
What is the InChIKey of (3S,5R)-3-methyl-5-[6-(3,3,3-trifluoropropoxy)pyridazin-3-yl]morpholine?
The InChIKey is RORCTRZKOPGPBT-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-8-6-19-7-10(16-8)9-2-3-11(18-17-9)20-5-4-12(13,14)15/h2-3,8,10,16H,4-7H2,1H3/t8-,10-/m0/s1.
What are the key properties of (3S,5R)-3-methyl-5-[6-(3,3,3-trifluoropropoxy)pyridazin-3-yl]morpholine?
(3S,5R)-3-methyl-5-[6-(3,3,3-trifluoropropoxy)pyridazin-3-yl]morpholine has a molecular weight of 291.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-methyl-5-[6-(3,3,3-trifluoropropoxy)pyridazin-3-yl]morpholine is sourced from PubChem (CID 164536974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).