4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine

C27H25F6NO2 — CID 10279124

IUPAC4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine
SMILESFC(F)(F)c1cc(CCOC2OCCN(Cc3ccccc3)C2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25F6NO2/c28-26(29,30)22-15-20(16-23(17-22)27(31,32)33)11-13-35-25-24(21-9-5-2-6-10-21)34(12-14-36-25)18-19-7-3-1-4-8-19/h1-10,15-17,24-25H,11-14,18H2
InChIKeyNUWCHSGDSQGBMX-UHFFFAOYSA-N
MW509.49 g/mol
LogP6.88
Rot. Bonds7

About 4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine

4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine (PubChem CID 10279124) has the molecular formula C27H25F6NO2 and a molecular weight of 509.49 g/mol. Its IUPAC name is 4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine.

Molecular Properties

Compound Name4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine
PubChem CID10279124
Molecular FormulaC27H25F6NO2
Molecular Weight509.49 g/mol
Exact Mass509.18
IUPAC Name4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine
SMILESFC(F)(F)c1cc(CCOC2OCCN(Cc3ccccc3)C2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25F6NO2/c28-26(29,30)22-15-20(16-23(17-22)27(31,32)33)11-13-35-25-24(21-9-5-2-6-10-21)34(12-14-36-25)18-19-7-3-1-4-8-19/h1-10,15-17,24-25H,11-14,18H2
InChIKeyNUWCHSGDSQGBMX-UHFFFAOYSA-N
XLogP6.88
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-phenyl-morpholine
CID 9887525
(2R,3S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-phenyl-morpholine
CID 10501444
[(2S,3S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-phenyl-morpholin-4-yl]-acetic acid methyl ester
CID 10648288
(2R,3R)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-phenyl-morpholine
CID 10692651
(2S,3R)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-phenyl-morpholine
CID 10811257
5-(4-Fluoro-phenyl)-9-(3-trifluoromethyl-phenyl)-1,7-dioxa-4-aza-spiro[5.5]undecane
CID 44318310
(+/-)-2-(3,5-Bis(trifluoromethyl)benzyloxy)-3-phenyl morpholine
CID 9801388
(2S,3S)-1-Benzyl-3-((3,5-bis(trifluoromethyl) phenyl)methyloxy)-2-phenylpiperidine
CID 44307162
(+/-)-2-(3,5-Bis(trifluoromethyl)benzyloxy)-3-phenyl-4-(methoxycarbonylmethyl)morpholine
CID 9934727
2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-3,5-diphenylmorpholine
CID 10116738
2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-5-methyl-3-phenylmorpholine
CID 18004625
2-(R)-(1-(3,5-Bis(trifluoromethyl)-phenyl)ethenyloxy)-3-(S)-phenyl-4-benzyl morpholine
CID 10649280

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine?
The IUPAC name of 4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine (CID 10279124) is 4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine.
What is the SMILES notation for 4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine?
The canonical SMILES for 4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine is FC(F)(F)c1cc(CCOC2OCCN(Cc3ccccc3)C2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine?
The InChIKey is NUWCHSGDSQGBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6NO2/c28-26(29,30)22-15-20(16-23(17-22)27(31,32)33)11-13-35-25-24(21-9-5-2-6-10-21)34(12-14-36-25)18-19-7-3-1-4-8-19/h1-10,15-17,24-25H,11-14,18H2.
What are the key properties of 4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine?
4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine has a molecular weight of 509.49 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine is sourced from PubChem (CID 10279124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).