3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid

C20H18ClF6NO4 — CID 87365346

IUPAC3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid
SMILESC[C@H](Oc1ccc(Cl)cc1OC1CNC1)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17ClF3NO2.C2HF3O2/c1-11(12-3-2-4-13(7-12)18(20,21)22)24-16-6-5-14(19)8-17(16)25-15-9-23-10-15;3-2(4,5)1(6)7/h2-8,11,15,23H,9-10H2,1H3;(H,6,7)/t11-;/m0./s1
InChIKeyXADAYMUHLYOBQU-MERQFXBCSA-N
MW485.81 g/mol
LogP5.48
Rot. Bonds5

About 3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid

3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid (PubChem CID 87365346) has the molecular formula C20H18ClF6NO4 and a molecular weight of 485.81 g/mol. Its IUPAC name is 3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid
PubChem CID87365346
Molecular FormulaC20H18ClF6NO4
Molecular Weight485.81 g/mol
Exact Mass485.08
IUPAC Name3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid
SMILESC[C@H](Oc1ccc(Cl)cc1OC1CNC1)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17ClF3NO2.C2HF3O2/c1-11(12-3-2-4-13(7-12)18(20,21)22)24-16-6-5-14(19)8-17(16)25-15-9-23-10-15;3-2(4,5)1(6)7/h2-8,11,15,23H,9-10H2,1H3;(H,6,7)/t11-;/m0./s1
InChIKeyXADAYMUHLYOBQU-MERQFXBCSA-N
XLogP5.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.81
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1-phenylethoxy)-5-(trifluoromethyl)phenoxy]azetidine
CID 67346288
1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine
CID 58405210
3-[2-(1-phenylethoxy)-5-(trifluoromethyl)phenoxy]azetidine;hydrochloride
CID 67347792
1-[3-[5-chloro-2-(1-phenylethoxy)phenoxy]azetidin-1-yl]-2,2,2-trifluoroethanone
CID 87365918
3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid
CID 67347020
2,2,2-trifluoroacetic acid;3-[3-(trifluoromethyl)phenoxy]azetidine
CID 130472690
3-[1-[3-(trifluoromethyl)phenyl]ethoxy]azetidine
CID 172798523
3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine
CID 58405050
3-[5-chloro-2-[[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]azetidine
CID 46214493
1-chloro-3-[1-[3-(trifluoromethyl)phenoxy]ethyl]benzene
CID 174048079
3-(4-chloro-2-methoxyphenoxy)azetidine
CID 131025612
3-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-chlorophenoxy]azetidine
CID 58405063

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid (CID 87365346) is 3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid is C[C@H](Oc1ccc(Cl)cc1OC1CNC1)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is XADAYMUHLYOBQU-MERQFXBCSA-N. The full InChI is InChI=1S/C18H17ClF3NO2.C2HF3O2/c1-11(12-3-2-4-13(7-12)18(20,21)22)24-16-6-5-14(19)8-17(16)25-15-9-23-10-15;3-2(4,5)1(6)7/h2-8,11,15,23H,9-10H2,1H3;(H,6,7)/t11-;/m0./s1.
What are the key properties of 3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid?
3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 485.81 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87365346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).