(2S,3S)-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-3-(4-fluorophenyl)morpholin-2-ol

C20H18F7NO3 — CID 11396833

IUPAC(2S,3S)-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-3-(4-fluorophenyl)morpholin-2-ol
SMILESO[C@H](CN1CCO[C@H](O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F7NO3/c21-15-3-1-11(2-4-15)17-18(30)31-6-5-28(17)10-16(29)12-7-13(19(22,23)24)9-14(8-12)20(25,26)27/h1-4,7-9,16-18,29-30H,5-6,10H2/t16-,17+,18+/m1/s1
InChIKeyMYAYLYBSBXUXHX-SQNIBIBYSA-N
MW453.35 g/mol
LogP4.29
Rot. Bonds4

About (2S,3S)-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-3-(4-fluorophenyl)morpholin-2-ol

(2S,3S)-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-3-(4-fluorophenyl)morpholin-2-ol (PubChem CID 11396833) has the molecular formula C20H18F7NO3 and a molecular weight of 453.35 g/mol. Its IUPAC name is (2S,3S)-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-3-(4-fluorophenyl)morpholin-2-ol.

Molecular Properties

Compound Name(2S,3S)-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-3-(4-fluorophenyl)morpholin-2-ol
PubChem CID11396833
Molecular FormulaC20H18F7NO3
Molecular Weight453.35 g/mol
Exact Mass453.12
IUPAC Name(2S,3S)-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-3-(4-fluorophenyl)morpholin-2-ol
SMILESO[C@H](CN1CCO[C@H](O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F7NO3/c21-15-3-1-11(2-4-15)17-18(30)31-6-5-28(17)10-16(29)12-7-13(19(22,23)24)9-14(8-12)20(25,26)27/h1-4,7-9,16-18,29-30H,5-6,10H2/t16-,17+,18+/m1/s1
InChIKeyMYAYLYBSBXUXHX-SQNIBIBYSA-N
XLogP4.29
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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,3S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-phenyl-morpholin-4-yl]-acetic acid
CID 10695397
(2S,3R)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-phenyl-morpholine
CID 10811257
2-[4-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]piperazino]ethanol
CID 22353158
2-[4-[2-[Bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylethanol
CID 10863340
(+/-)-2-(3,5-Bis(trifluoromethyl)benzyloxy)-3-phenyl morpholine
CID 9801388
3-[Benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol
CID 59570686
3-(3,5-Bis-trifluoromethyl-benzyloxy)-1-methyl-2-phenyl-piperidine
CID 44276728
[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-acetic acid
CID 44307090

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-3-(4-fluorophenyl)morpholin-2-ol?
The IUPAC name of (2S,3S)-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-3-(4-fluorophenyl)morpholin-2-ol (CID 11396833) is (2S,3S)-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-3-(4-fluorophenyl)morpholin-2-ol.
What is the SMILES notation for (2S,3S)-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-3-(4-fluorophenyl)morpholin-2-ol?
The canonical SMILES for (2S,3S)-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-3-(4-fluorophenyl)morpholin-2-ol is O[C@H](CN1CCO[C@H](O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,3S)-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-3-(4-fluorophenyl)morpholin-2-ol?
The InChIKey is MYAYLYBSBXUXHX-SQNIBIBYSA-N. The full InChI is InChI=1S/C20H18F7NO3/c21-15-3-1-11(2-4-15)17-18(30)31-6-5-28(17)10-16(29)12-7-13(19(22,23)24)9-14(8-12)20(25,26)27/h1-4,7-9,16-18,29-30H,5-6,10H2/t16-,17+,18+/m1/s1.
What are the key properties of (2S,3S)-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-3-(4-fluorophenyl)morpholin-2-ol?
(2S,3S)-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-3-(4-fluorophenyl)morpholin-2-ol has a molecular weight of 453.35 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-3-(4-fluorophenyl)morpholin-2-ol is sourced from PubChem (CID 11396833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).