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

C20H18F7NO2 — CID 87770208

IUPAC(2R,3S)-2-[2,3-bis(trifluoromethyl)phenyl]-4-ethoxy-3-(4-fluorophenyl)morpholine
SMILESCCON1CCO[C@H](c2cccc(C(F)(F)F)c2C(F)(F)F)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H18F7NO2/c1-2-30-28-10-11-29-18(17(28)12-6-8-13(21)9-7-12)14-4-3-5-15(19(22,23)24)16(14)20(25,26)27/h3-9,17-18H,2,10-11H2,1H3/t17-,18+/m0/s1
InChIKeyXJASWWHYWCSXCS-ZWKOTPCHSA-N
MW437.36 g/mol
LogP5.93
Rot. Bonds4

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

(2R,3S)-2-[2,3-bis(trifluoromethyl)phenyl]-4-ethoxy-3-(4-fluorophenyl)morpholine (PubChem CID 87770208) has the molecular formula C20H18F7NO2 and a molecular weight of 437.36 g/mol. Its IUPAC name is (2R,3S)-2-[2,3-bis(trifluoromethyl)phenyl]-4-ethoxy-3-(4-fluorophenyl)morpholine.

Molecular Properties

Compound Name(2R,3S)-2-[2,3-bis(trifluoromethyl)phenyl]-4-ethoxy-3-(4-fluorophenyl)morpholine
PubChem CID87770208
Molecular FormulaC20H18F7NO2
Molecular Weight437.36 g/mol
Exact Mass437.12
IUPAC Name(2R,3S)-2-[2,3-bis(trifluoromethyl)phenyl]-4-ethoxy-3-(4-fluorophenyl)morpholine
SMILESCCON1CCO[C@H](c2cccc(C(F)(F)F)c2C(F)(F)F)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H18F7NO2/c1-2-30-28-10-11-29-18(17(28)12-6-8-13(21)9-7-12)14-4-3-5-15(19(22,23)24)16(14)20(25,26)27/h3-9,17-18H,2,10-11H2,1H3/t17-,18+/m0/s1
InChIKeyXJASWWHYWCSXCS-ZWKOTPCHSA-N
XLogP5.93
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.36
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[2,3-bis(trifluoromethyl)phenyl]-4-ethoxy-3-(4-fluorophenyl)morpholine?
The IUPAC name of (2R,3S)-2-[2,3-bis(trifluoromethyl)phenyl]-4-ethoxy-3-(4-fluorophenyl)morpholine (CID 87770208) is (2R,3S)-2-[2,3-bis(trifluoromethyl)phenyl]-4-ethoxy-3-(4-fluorophenyl)morpholine.
What is the SMILES notation for (2R,3S)-2-[2,3-bis(trifluoromethyl)phenyl]-4-ethoxy-3-(4-fluorophenyl)morpholine?
The canonical SMILES for (2R,3S)-2-[2,3-bis(trifluoromethyl)phenyl]-4-ethoxy-3-(4-fluorophenyl)morpholine is CCON1CCO[C@H](c2cccc(C(F)(F)F)c2C(F)(F)F)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (2R,3S)-2-[2,3-bis(trifluoromethyl)phenyl]-4-ethoxy-3-(4-fluorophenyl)morpholine?
The InChIKey is XJASWWHYWCSXCS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H18F7NO2/c1-2-30-28-10-11-29-18(17(28)12-6-8-13(21)9-7-12)14-4-3-5-15(19(22,23)24)16(14)20(25,26)27/h3-9,17-18H,2,10-11H2,1H3/t17-,18+/m0/s1.
What are the key properties of (2R,3S)-2-[2,3-bis(trifluoromethyl)phenyl]-4-ethoxy-3-(4-fluorophenyl)morpholine?
(2R,3S)-2-[2,3-bis(trifluoromethyl)phenyl]-4-ethoxy-3-(4-fluorophenyl)morpholine has a molecular weight of 437.36 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[2,3-bis(trifluoromethyl)phenyl]-4-ethoxy-3-(4-fluorophenyl)morpholine is sourced from PubChem (CID 87770208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).