3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid

C18H17ClF3NO4 — CID 67347020

IUPAC3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1Oc1ccc(Cl)cc1OC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16ClNO2.C2HF3O2/c1-11-4-2-3-5-14(11)20-15-7-6-12(17)8-16(15)19-13-9-18-10-13;3-2(4,5)1(6)7/h2-8,13,18H,9-10H2,1H3;(H,6,7)
InChIKeyOQHBJIVBPYTHPX-UHFFFAOYSA-N
MW403.78 g/mol
LogP4.42
Rot. Bonds4

About 3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid

3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid (PubChem CID 67347020) has the molecular formula C18H17ClF3NO4 and a molecular weight of 403.78 g/mol. Its IUPAC name is 3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid
PubChem CID67347020
Molecular FormulaC18H17ClF3NO4
Molecular Weight403.78 g/mol
Exact Mass403.08
IUPAC Name3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1Oc1ccc(Cl)cc1OC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16ClNO2.C2HF3O2/c1-11-4-2-3-5-14(11)20-15-7-6-12(17)8-16(15)19-13-9-18-10-13;3-2(4,5)1(6)7/h2-8,13,18H,9-10H2,1H3;(H,6,7)
InChIKeyOQHBJIVBPYTHPX-UHFFFAOYSA-N
XLogP4.42
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid (CID 67347020) is 3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid is Cc1ccccc1Oc1ccc(Cl)cc1OC1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is OQHBJIVBPYTHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2.C2HF3O2/c1-11-4-2-3-5-14(11)20-15-7-6-12(17)8-16(15)19-13-9-18-10-13;3-2(4,5)1(6)7/h2-8,13,18H,9-10H2,1H3;(H,6,7).
What are the key properties of 3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid?
3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 403.78 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67347020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).