[3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate

C18H14BrClF3NO4 — CID 67349848

IUPAC[3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CC(Oc2cc(Br)ccc2OCc2ccccc2Cl)C1)C(F)(F)F
InChIInChI=1S/C18H14BrClF3NO4/c19-12-5-6-15(26-10-11-3-1-2-4-14(11)20)16(7-12)27-13-8-24(9-13)28-17(25)18(21,22)23/h1-7,13H,8-10H2
InChIKeyKZEFDJNKMGWMPV-UHFFFAOYSA-N
MW480.66 g/mol
LogP4.76
Rot. Bonds6

About [3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate

[3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67349848) has the molecular formula C18H14BrClF3NO4 and a molecular weight of 480.66 g/mol. Its IUPAC name is [3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67349848
Molecular FormulaC18H14BrClF3NO4
Molecular Weight480.66 g/mol
Exact Mass478.97
IUPAC Name[3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CC(Oc2cc(Br)ccc2OCc2ccccc2Cl)C1)C(F)(F)F
InChIInChI=1S/C18H14BrClF3NO4/c19-12-5-6-15(26-10-11-3-1-2-4-14(11)20)16(7-12)27-13-8-24(9-13)28-17(25)18(21,22)23/h1-7,13H,8-10H2
InChIKeyKZEFDJNKMGWMPV-UHFFFAOYSA-N
XLogP4.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate (CID 67349848) is [3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1CC(Oc2cc(Br)ccc2OCc2ccccc2Cl)C1)C(F)(F)F.
What is the InChIKey of [3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is KZEFDJNKMGWMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClF3NO4/c19-12-5-6-15(26-10-11-3-1-2-4-14(11)20)16(7-12)27-13-8-24(9-13)28-17(25)18(21,22)23/h1-7,13H,8-10H2.
What are the key properties of [3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate?
[3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 480.66 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67349848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).