1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine

C21H23ClF3NO2 — CID 46214973

IUPAC1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine
SMILESCC(C)(C)N1CC(Oc2cc(Cl)ccc2OCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H23ClF3NO2/c1-20(2,3)26-11-17(12-26)28-19-10-16(22)7-8-18(19)27-13-14-5-4-6-15(9-14)21(23,24)25/h4-10,17H,11-13H2,1-3H3
InChIKeyBPPFEJQVWMUDCL-UHFFFAOYSA-N
MW413.87 g/mol
LogP5.80
Rot. Bonds5

About 1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine

1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine (PubChem CID 46214973) has the molecular formula C21H23ClF3NO2 and a molecular weight of 413.87 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine.

Molecular Properties

Compound Name1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine
PubChem CID46214973
Molecular FormulaC21H23ClF3NO2
Molecular Weight413.87 g/mol
Exact Mass413.14
IUPAC Name1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine
SMILESCC(C)(C)N1CC(Oc2cc(Cl)ccc2OCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H23ClF3NO2/c1-20(2,3)26-11-17(12-26)28-19-10-16(22)7-8-18(19)27-13-14-5-4-6-15(9-14)21(23,24)25/h4-10,17H,11-13H2,1-3H3
InChIKeyBPPFEJQVWMUDCL-UHFFFAOYSA-N
XLogP5.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.87
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine
CID 58405050
1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine
CID 58405210
1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine
CID 91014421
3-[2-[(3-chlorophenyl)methoxy]-5-fluorophenoxy]-1-ethylazetidine
CID 58405151
3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-amine
CID 170867877
[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine
CID 61389023
3-[5-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine
CID 58405153
2-fluoro-4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 102132722
2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 25235984
2-methoxy-4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788028
3-(5-chloro-2-phenylmethoxyphenoxy)azetidine
CID 58405156
3-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-chlorophenoxy]azetidine
CID 58405063

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine?
The IUPAC name of 1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine (CID 46214973) is 1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine.
What is the SMILES notation for 1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine?
The canonical SMILES for 1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine is CC(C)(C)N1CC(Oc2cc(Cl)ccc2OCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine?
The InChIKey is BPPFEJQVWMUDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3NO2/c1-20(2,3)26-11-17(12-26)28-19-10-16(22)7-8-18(19)27-13-14-5-4-6-15(9-14)21(23,24)25/h4-10,17H,11-13H2,1-3H3.
What are the key properties of 1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine?
1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine has a molecular weight of 413.87 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine is sourced from PubChem (CID 46214973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).