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

C18H14BrF4NO4 — CID 67347298

IUPAC[3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CC(Oc2cc(Br)ccc2OCc2cccc(F)c2)C1)C(F)(F)F
InChIInChI=1S/C18H14BrF4NO4/c19-12-4-5-15(26-10-11-2-1-3-13(20)6-11)16(7-12)27-14-8-24(9-14)28-17(25)18(21,22)23/h1-7,14H,8-10H2
InChIKeyHRMICHHBYVXAAO-UHFFFAOYSA-N
MW464.21 g/mol
LogP4.25
Rot. Bonds6

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

[3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67347298) has the molecular formula C18H14BrF4NO4 and a molecular weight of 464.21 g/mol. Its IUPAC name is [3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67347298
Molecular FormulaC18H14BrF4NO4
Molecular Weight464.21 g/mol
Exact Mass463.00
IUPAC Name[3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CC(Oc2cc(Br)ccc2OCc2cccc(F)c2)C1)C(F)(F)F
InChIInChI=1S/C18H14BrF4NO4/c19-12-4-5-15(26-10-11-2-1-3-13(20)6-11)16(7-12)27-14-8-24(9-14)28-17(25)18(21,22)23/h1-7,14H,8-10H2
InChIKeyHRMICHHBYVXAAO-UHFFFAOYSA-N
XLogP4.25
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.21
LogP ≤ 54.25
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-[(3-fluorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate (CID 67347298) is [3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1CC(Oc2cc(Br)ccc2OCc2cccc(F)c2)C1)C(F)(F)F.
What is the InChIKey of [3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is HRMICHHBYVXAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF4NO4/c19-12-4-5-15(26-10-11-2-1-3-13(20)6-11)16(7-12)27-14-8-24(9-14)28-17(25)18(21,22)23/h1-7,14H,8-10H2.
What are the key properties of [3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate?
[3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 464.21 g/mol, XLogP of 4.25, 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-[(3-fluorophenyl)methoxy]phenoxy]azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67347298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).