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

C22H25ClF3NO2 — CID 58405210

IUPAC1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine
SMILESCC(Oc1ccc(Cl)cc1OC1CN(C(C)(C)C)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25ClF3NO2/c1-14(15-6-5-7-16(10-15)22(24,25)26)28-19-9-8-17(23)11-20(19)29-18-12-27(13-18)21(2,3)4/h5-11,14,18H,12-13H2,1-4H3
InChIKeyHNQAPWYZLIHCDX-UHFFFAOYSA-N
MW427.89 g/mol
LogP6.36
Rot. Bonds5

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

1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine (PubChem CID 58405210) has the molecular formula C22H25ClF3NO2 and a molecular weight of 427.89 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine.

Molecular Properties

Compound Name1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine
PubChem CID58405210
Molecular FormulaC22H25ClF3NO2
Molecular Weight427.89 g/mol
Exact Mass427.15
IUPAC Name1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine
SMILESCC(Oc1ccc(Cl)cc1OC1CN(C(C)(C)C)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25ClF3NO2/c1-14(15-6-5-7-16(10-15)22(24,25)26)28-19-9-8-17(23)11-20(19)29-18-12-27(13-18)21(2,3)4/h5-11,14,18H,12-13H2,1-4H3
InChIKeyHNQAPWYZLIHCDX-UHFFFAOYSA-N
XLogP6.36
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid
CID 87365346
1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine
CID 46214973
1-[3-[5-chloro-2-(1-phenylethoxy)phenoxy]azetidin-1-yl]-2,2,2-trifluoroethanone
CID 87365918
3-[2-(1-phenylethoxy)-5-(trifluoromethyl)phenoxy]azetidine
CID 67346288
1-chloro-3-[1-[3-(trifluoromethyl)phenoxy]ethyl]benzene
CID 174048079
3-[2-(1-phenylethoxy)-5-(trifluoromethyl)phenoxy]azetidine;hydrochloride
CID 67347792
1-benzhydryl-3-[1-[3-(trifluoromethyl)phenyl]ethoxy]azetidine
CID 22451532
1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine
CID 91014421
3-[1-[3-(trifluoromethyl)phenyl]ethoxy]azetidine
CID 172798523
O-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 10899748
3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine
CID 58405050
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 139489207

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine?
The IUPAC name of 1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine (CID 58405210) is 1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine.
What is the SMILES notation for 1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine?
The canonical SMILES for 1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine is CC(Oc1ccc(Cl)cc1OC1CN(C(C)(C)C)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine?
The InChIKey is HNQAPWYZLIHCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO2/c1-14(15-6-5-7-16(10-15)22(24,25)26)28-19-9-8-17(23)11-20(19)29-18-12-27(13-18)21(2,3)4/h5-11,14,18H,12-13H2,1-4H3.
What are the key properties of 1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine?
1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine has a molecular weight of 427.89 g/mol, XLogP of 6.36, 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-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine is sourced from PubChem (CID 58405210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).