(2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine

C27H23F6NO2 — CID 10649280

IUPAC(2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine
SMILESC=C(O[C@H]1OCCN(Cc2ccccc2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F6NO2/c1-18(21-14-22(26(28,29)30)16-23(15-21)27(31,32)33)36-25-24(20-10-6-3-7-11-20)34(12-13-35-25)17-19-8-4-2-5-9-19/h2-11,14-16,24-25H,1,12-13,17H2/t24?,25-/m1/s1
InChIKeyLMZCTAAZIDZHRO-WUBHUQEYSA-N
MW507.47 g/mol
LogP7.31
Rot. Bonds6

About (2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine

(2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine (PubChem CID 10649280) has the molecular formula C27H23F6NO2 and a molecular weight of 507.47 g/mol. Its IUPAC name is (2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine.

Molecular Properties

Compound Name(2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine
PubChem CID10649280
Molecular FormulaC27H23F6NO2
Molecular Weight507.47 g/mol
Exact Mass507.16
IUPAC Name(2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine
SMILESC=C(O[C@H]1OCCN(Cc2ccccc2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F6NO2/c1-18(21-14-22(26(28,29)30)16-23(15-21)27(31,32)33)36-25-24(20-10-6-3-7-11-20)34(12-13-35-25)17-19-8-4-2-5-9-19/h2-11,14-16,24-25H,1,12-13,17H2/t24?,25-/m1/s1
InChIKeyLMZCTAAZIDZHRO-WUBHUQEYSA-N
XLogP7.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine?
The IUPAC name of (2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine (CID 10649280) is (2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine.
What is the SMILES notation for (2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine?
The canonical SMILES for (2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine is C=C(O[C@H]1OCCN(Cc2ccccc2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine?
The InChIKey is LMZCTAAZIDZHRO-WUBHUQEYSA-N. The full InChI is InChI=1S/C27H23F6NO2/c1-18(21-14-22(26(28,29)30)16-23(15-21)27(31,32)33)36-25-24(20-10-6-3-7-11-20)34(12-13-35-25)17-19-8-4-2-5-9-19/h2-11,14-16,24-25H,1,12-13,17H2/t24?,25-/m1/s1.
What are the key properties of (2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine?
(2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine has a molecular weight of 507.47 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-3-phenylmorpholine is sourced from PubChem (CID 10649280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).