2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine

C20H19F6NO2 — CID 18004625

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine
SMILESCC1COC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)N1
InChIInChI=1S/C20H19F6NO2/c1-12-10-28-18(17(27-12)14-5-3-2-4-6-14)29-11-13-7-15(19(21,22)23)9-16(8-13)20(24,25)26/h2-9,12,17-18,27H,10-11H2,1H3
InChIKeyPUZOQLKLCNWXCR-UHFFFAOYSA-N
MW419.37 g/mol
LogP5.32
Rot. Bonds4

About 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine (PubChem CID 18004625) has the molecular formula C20H19F6NO2 and a molecular weight of 419.37 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine
PubChem CID18004625
Molecular FormulaC20H19F6NO2
Molecular Weight419.37 g/mol
Exact Mass419.13
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine
SMILESCC1COC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)N1
InChIInChI=1S/C20H19F6NO2/c1-12-10-28-18(17(27-12)14-5-3-2-4-6-14)29-11-13-7-15(19(21,22)23)9-16(8-13)20(24,25)26/h2-9,12,17-18,27H,10-11H2,1H3
InChIKeyPUZOQLKLCNWXCR-UHFFFAOYSA-N
XLogP5.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.37
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine (CID 18004625) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine is CC1COC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)N1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine?
The InChIKey is PUZOQLKLCNWXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6NO2/c1-12-10-28-18(17(27-12)14-5-3-2-4-6-14)29-11-13-7-15(19(21,22)23)9-16(8-13)20(24,25)26/h2-9,12,17-18,27H,10-11H2,1H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine has a molecular weight of 419.37 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine is sourced from PubChem (CID 18004625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).