3-[2-(3,4-dichlorophenyl)-2-phenoxyethyl]azetidine

C17H17Cl2NO — CID 118706039

IUPAC3-[2-(3,4-dichlorophenyl)-2-phenoxyethyl]azetidine
SMILESClc1ccc(C(CC2CNC2)Oc2ccccc2)cc1Cl
InChIInChI=1S/C17H17Cl2NO/c18-15-7-6-13(9-16(15)19)17(8-12-10-20-11-12)21-14-4-2-1-3-5-14/h1-7,9,12,17,20H,8,10-11H2
InChIKeyKYHMFLOOKCBLDX-UHFFFAOYSA-N
MW322.24 g/mol
LogP4.72
Rot. Bonds5

About 3-[2-(3,4-dichlorophenyl)-2-phenoxyethyl]azetidine

3-[2-(3,4-dichlorophenyl)-2-phenoxyethyl]azetidine (PubChem CID 118706039) has the molecular formula C17H17Cl2NO and a molecular weight of 322.24 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)-2-phenoxyethyl]azetidine.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)-2-phenoxyethyl]azetidine
PubChem CID118706039
Molecular FormulaC17H17Cl2NO
Molecular Weight322.24 g/mol
Exact Mass321.07
IUPAC Name3-[2-(3,4-dichlorophenyl)-2-phenoxyethyl]azetidine
SMILESClc1ccc(C(CC2CNC2)Oc2ccccc2)cc1Cl
InChIInChI=1S/C17H17Cl2NO/c18-15-7-6-13(9-16(15)19)17(8-12-10-20-11-12)21-14-4-2-1-3-5-14/h1-7,9,12,17,20H,8,10-11H2
InChIKeyKYHMFLOOKCBLDX-UHFFFAOYSA-N
XLogP4.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenyl)-2-phenoxyethyl]azetidine?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)-2-phenoxyethyl]azetidine (CID 118706039) is 3-[2-(3,4-dichlorophenyl)-2-phenoxyethyl]azetidine.
What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)-2-phenoxyethyl]azetidine?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)-2-phenoxyethyl]azetidine is Clc1ccc(C(CC2CNC2)Oc2ccccc2)cc1Cl.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)-2-phenoxyethyl]azetidine?
The InChIKey is KYHMFLOOKCBLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO/c18-15-7-6-13(9-16(15)19)17(8-12-10-20-11-12)21-14-4-2-1-3-5-14/h1-7,9,12,17,20H,8,10-11H2.
What are the key properties of 3-[2-(3,4-dichlorophenyl)-2-phenoxyethyl]azetidine?
3-[2-(3,4-dichlorophenyl)-2-phenoxyethyl]azetidine has a molecular weight of 322.24 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)-2-phenoxyethyl]azetidine is sourced from PubChem (CID 118706039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).