[3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate

C17H12Cl2F3NO4 — CID 67347123

IUPAC[3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CC(Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2)C1)C(F)(F)F
InChIInChI=1S/C17H12Cl2F3NO4/c18-10-1-4-12(5-2-10)25-14-6-3-11(19)7-15(14)26-13-8-23(9-13)27-16(24)17(20,21)22/h1-7,13H,8-9H2
InChIKeyXPHIATOFNUECBG-UHFFFAOYSA-N
MW422.19 g/mol
LogP4.87
Rot. Bonds5

About [3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate

[3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67347123) has the molecular formula C17H12Cl2F3NO4 and a molecular weight of 422.19 g/mol. Its IUPAC name is [3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67347123
Molecular FormulaC17H12Cl2F3NO4
Molecular Weight422.19 g/mol
Exact Mass421.01
IUPAC Name[3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CC(Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2)C1)C(F)(F)F
InChIInChI=1S/C17H12Cl2F3NO4/c18-10-1-4-12(5-2-10)25-14-6-3-11(19)7-15(14)26-13-8-23(9-13)27-16(24)17(20,21)22/h1-7,13H,8-9H2
InChIKeyXPHIATOFNUECBG-UHFFFAOYSA-N
XLogP4.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.19
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidine
CID 46215141
[3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 67349848
1-[3-[5-chloro-2-(1-phenylethoxy)phenoxy]azetidin-1-yl]-2,2,2-trifluoroethanone
CID 87365918
[4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174800010
3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid
CID 67347020
[4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 155620827
3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine
CID 67349241
tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate
CID 175686853
1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 76779368
4-chloro-2-cyclobutyloxy-1-cyclopentyloxybenzene
CID 90887277
[3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate
CID 178065785
[4-(4-chlorophenoxy)-3-fluorophenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492276

Frequently Asked Questions

What is the IUPAC name of [3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate (CID 67347123) is [3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1CC(Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2)C1)C(F)(F)F.
What is the InChIKey of [3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is XPHIATOFNUECBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3NO4/c18-10-1-4-12(5-2-10)25-14-6-3-11(19)7-15(14)26-13-8-23(9-13)27-16(24)17(20,21)22/h1-7,13H,8-9H2.
What are the key properties of [3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate?
[3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 422.19 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67347123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).