(2R,3S)-2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine

C20H18F7NO2 — CID 54551610

IUPAC(2R,3S)-2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine
SMILESFc1c(C(F)(F)F)cc(CCO[C@@H]2OCCN[C@H]2c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C20H18F7NO2/c21-16-14(19(22,23)24)10-12(11-15(16)20(25,26)27)6-8-29-18-17(28-7-9-30-18)13-4-2-1-3-5-13/h1-5,10-11,17-18,28H,6-9H2/t17-,18+/m0/s1
InChIKeyZKHGQLFXCDOZKG-ZWKOTPCHSA-N
MW437.36 g/mol
LogP5.11
Rot. Bonds5

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

(2R,3S)-2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine (PubChem CID 54551610) has the molecular formula C20H18F7NO2 and a molecular weight of 437.36 g/mol. Its IUPAC name is (2R,3S)-2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine.

Molecular Properties

Compound Name(2R,3S)-2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine
PubChem CID54551610
Molecular FormulaC20H18F7NO2
Molecular Weight437.36 g/mol
Exact Mass437.12
IUPAC Name(2R,3S)-2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine
SMILESFc1c(C(F)(F)F)cc(CCO[C@@H]2OCCN[C@H]2c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C20H18F7NO2/c21-16-14(19(22,23)24)10-12(11-15(16)20(25,26)27)6-8-29-18-17(28-7-9-30-18)13-4-2-1-3-5-13/h1-5,10-11,17-18,28H,6-9H2/t17-,18+/m0/s1
InChIKeyZKHGQLFXCDOZKG-ZWKOTPCHSA-N
XLogP5.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.36
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine
CID 57100259
(2R,3S)-3-(4-fluorophenyl)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]morpholine
CID 67760143
2-[2-(3-fluoro-5-propan-2-yloxyphenyl)ethoxy]-3-phenylmorpholine
CID 56981744
(2R,3S)-3-(4-fluorophenyl)-2-[2-(3-propan-2-yloxyphenyl)ethoxy]morpholine
CID 67754493
2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine
CID 67605531
(2R,3S)-2,3-diphenylmorpholine
CID 56957923
(2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
CID 22860644
(2R,3S)-3-(4-fluorophenyl)-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]morpholine
CID 142646309
1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine
CID 87714444
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
CID 11957600
(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
CID 11568371
2-[1-(3-fluoro-5-propan-2-yloxyphenyl)ethoxy]-3-phenylmorpholine
CID 10269838

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine?
The IUPAC name of (2R,3S)-2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine (CID 54551610) is (2R,3S)-2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine.
What is the SMILES notation for (2R,3S)-2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine?
The canonical SMILES for (2R,3S)-2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine is Fc1c(C(F)(F)F)cc(CCO[C@@H]2OCCN[C@H]2c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of (2R,3S)-2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine?
The InChIKey is ZKHGQLFXCDOZKG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H18F7NO2/c21-16-14(19(22,23)24)10-12(11-15(16)20(25,26)27)6-8-29-18-17(28-7-9-30-18)13-4-2-1-3-5-13/h1-5,10-11,17-18,28H,6-9H2/t17-,18+/m0/s1.
What are the key properties of (2R,3S)-2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine?
(2R,3S)-2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine has a molecular weight of 437.36 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine is sourced from PubChem (CID 54551610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).