(2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

C20H17ClF7NO2 — CID 22860644

IUPAC(2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
SMILESC[C@@H](O[C@H]1OCCNC1c1ccc(F)cc1)c1cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF7NO2/c1-10(12-8-14(19(23,24)25)16(21)15(9-12)20(26,27)28)31-18-17(29-6-7-30-18)11-2-4-13(22)5-3-11/h2-5,8-10,17-18,29H,6-7H2,1H3/t10-,17?,18-/m1/s1
InChIKeyBDZUBBMHHOVTHL-IUWQVPSCSA-N
MW471.80 g/mol
LogP6.28
Rot. Bonds4

About (2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

(2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine (PubChem CID 22860644) has the molecular formula C20H17ClF7NO2 and a molecular weight of 471.80 g/mol. Its IUPAC name is (2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine.

Molecular Properties

Compound Name(2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
PubChem CID22860644
Molecular FormulaC20H17ClF7NO2
Molecular Weight471.80 g/mol
Exact Mass471.08
IUPAC Name(2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
SMILESC[C@@H](O[C@H]1OCCNC1c1ccc(F)cc1)c1cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF7NO2/c1-10(12-8-14(19(23,24)25)16(21)15(9-12)20(26,27)28)31-18-17(29-6-7-30-18)11-2-4-13(22)5-3-11/h2-5,8-10,17-18,29H,6-7H2,1H3/t10-,17?,18-/m1/s1
InChIKeyBDZUBBMHHOVTHL-IUWQVPSCSA-N
XLogP6.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.80
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-3-(4-fluorophenyl)-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]morpholine
CID 142646309
3-(4-fluorophenyl)-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholine
CID 21348560
2-[1-(3-fluoro-5-propan-2-yloxyphenyl)ethoxy]-3-phenylmorpholine
CID 10269838
2-[1-(3-chloro-5-propan-2-yloxyphenyl)ethoxy]-3-phenylmorpholine
CID 10156343
(2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine
CID 45038412
1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride
CID 87979537
(2R,3S)-3-(4-fluorophenyl)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]morpholine
CID 67760143
(2R,3S)-3-(4-fluorophenyl)-2-[2-(3-propan-2-yloxyphenyl)ethoxy]morpholine
CID 67754493
(2R,3S)-2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine
CID 54551610
2-[2-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholine
CID 57100259
(3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole
CID 11634310
(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine
CID 89366909

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine?
The IUPAC name of (2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine (CID 22860644) is (2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine.
What is the SMILES notation for (2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine?
The canonical SMILES for (2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine is C[C@@H](O[C@H]1OCCNC1c1ccc(F)cc1)c1cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine?
The InChIKey is BDZUBBMHHOVTHL-IUWQVPSCSA-N. The full InChI is InChI=1S/C20H17ClF7NO2/c1-10(12-8-14(19(23,24)25)16(21)15(9-12)20(26,27)28)31-18-17(29-6-7-30-18)11-2-4-13(22)5-3-11/h2-5,8-10,17-18,29H,6-7H2,1H3/t10-,17?,18-/m1/s1.
What are the key properties of (2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine?
(2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine has a molecular weight of 471.80 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine is sourced from PubChem (CID 22860644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).