3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid

C18H16BrClF3NO4 — CID 67347290

IUPAC3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid
SMILESClc1ccc(COc2ccc(Br)cc2OC2CNC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15BrClNO2.C2HF3O2/c17-12-3-6-15(16(7-12)21-14-8-19-9-14)20-10-11-1-4-13(18)5-2-11;3-2(4,5)1(6)7/h1-7,14,19H,8-10H2;(H,6,7)
InChIKeyCNCFVJUOSGRMHW-UHFFFAOYSA-N
MW482.68 g/mol
LogP4.67
Rot. Bonds5

About 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid

3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid (PubChem CID 67347290) has the molecular formula C18H16BrClF3NO4 and a molecular weight of 482.68 g/mol. Its IUPAC name is 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid
PubChem CID67347290
Molecular FormulaC18H16BrClF3NO4
Molecular Weight482.68 g/mol
Exact Mass480.99
IUPAC Name3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid
SMILESClc1ccc(COc2ccc(Br)cc2OC2CNC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15BrClNO2.C2HF3O2/c17-12-3-6-15(16(7-12)21-14-8-19-9-14)20-10-11-1-4-13(18)5-2-11;3-2(4,5)1(6)7/h1-7,14,19H,8-10H2;(H,6,7)
InChIKeyCNCFVJUOSGRMHW-UHFFFAOYSA-N
XLogP4.67
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.68
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid (CID 67347290) is 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid is Clc1ccc(COc2ccc(Br)cc2OC2CNC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is CNCFVJUOSGRMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO2.C2HF3O2/c17-12-3-6-15(16(7-12)21-14-8-19-9-14)20-10-11-1-4-13(18)5-2-11;3-2(4,5)1(6)7/h1-7,14,19H,8-10H2;(H,6,7).
What are the key properties of 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid?
3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 482.68 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67347290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).