(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine

C20H20F7NO2 — CID 89366909

IUPAC(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine
SMILESCC(O[C@H]1OCCN[C@H]1[C@H]1C=CC(F)=CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2,4-5,8-12,17-18,28H,3,6-7H2,1H3/t11?,12-,17-,18+/m0/s1
InChIKeyFTBVYOQFRGQZIP-GDTPTVJRSA-N
MW439.37 g/mol
LogP5.55
Rot. Bonds4

About (2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine

(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine (PubChem CID 89366909) has the molecular formula C20H20F7NO2 and a molecular weight of 439.37 g/mol. Its IUPAC name is (2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine.

Molecular Properties

Compound Name(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine
PubChem CID89366909
Molecular FormulaC20H20F7NO2
Molecular Weight439.37 g/mol
Exact Mass439.14
IUPAC Name(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine
SMILESCC(O[C@H]1OCCN[C@H]1[C@H]1C=CC(F)=CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2,4-5,8-12,17-18,28H,3,6-7H2,1H3/t11?,12-,17-,18+/m0/s1
InChIKeyFTBVYOQFRGQZIP-GDTPTVJRSA-N
XLogP5.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.37
LogP ≤ 55.55
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-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(5-fluorohepta-2,4,6-trien-2-yl)morpholine
CID 123275180
(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-3-ol
CID 10161256
(3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine
CID 87747776
(2R,3S)-2-[(1R)-1-[4-chloro-3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
CID 22860644
2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid
CID 10185141
(2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine
CID 45038412
(7R)-8-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]-7-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-5,6,7,8-tetrahydroquinoline
CID 71131741
6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine
CID 59878030
(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane
CID 57130745
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazolidin-3-one
CID 10280285

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine?
The IUPAC name of (2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine (CID 89366909) is (2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine.
What is the SMILES notation for (2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine?
The canonical SMILES for (2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine is CC(O[C@H]1OCCN[C@H]1[C@H]1C=CC(F)=CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine?
The InChIKey is FTBVYOQFRGQZIP-GDTPTVJRSA-N. The full InChI is InChI=1S/C20H20F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2,4-5,8-12,17-18,28H,3,6-7H2,1H3/t11?,12-,17-,18+/m0/s1.
What are the key properties of (2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine?
(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine has a molecular weight of 439.37 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]morpholine is sourced from PubChem (CID 89366909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).