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

C18H15ClF3NO4 — CID 67347024

IUPAC[3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1ccccc1Oc1ccc(Cl)cc1OC1CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C18H15ClF3NO4/c1-11-4-2-3-5-14(11)26-15-7-6-12(19)8-16(15)25-13-9-23(10-13)27-17(24)18(20,21)22/h2-8,13H,9-10H2,1H3
InChIKeyBXXFIDDDZIUHHO-UHFFFAOYSA-N
MW401.77 g/mol
LogP4.52
Rot. Bonds5

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

[3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67347024) has the molecular formula C18H15ClF3NO4 and a molecular weight of 401.77 g/mol. Its IUPAC name is [3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67347024
Molecular FormulaC18H15ClF3NO4
Molecular Weight401.77 g/mol
Exact Mass401.06
IUPAC Name[3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1ccccc1Oc1ccc(Cl)cc1OC1CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C18H15ClF3NO4/c1-11-4-2-3-5-14(11)26-15-7-6-12(19)8-16(15)25-13-9-23(10-13)27-17(24)18(20,21)22/h2-8,13H,9-10H2,1H3
InChIKeyBXXFIDDDZIUHHO-UHFFFAOYSA-N
XLogP4.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate (CID 67347024) is [3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate is Cc1ccccc1Oc1ccc(Cl)cc1OC1CN(OC(=O)C(F)(F)F)C1.
What is the InChIKey of [3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is BXXFIDDDZIUHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO4/c1-11-4-2-3-5-14(11)26-15-7-6-12(19)8-16(15)25-13-9-23(10-13)27-17(24)18(20,21)22/h2-8,13H,9-10H2,1H3.
What are the key properties of [3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate?
[3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 401.77 g/mol, XLogP of 4.52, 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-(2-methylphenoxy)phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67347024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).