3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride

C17H18Cl2FNO — CID 90217797

IUPAC3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride
SMILESCc1ccc(OC(c2ccc(F)c(Cl)c2)C2CNC2)cc1.Cl
InChIInChI=1S/C17H17ClFNO.ClH/c1-11-2-5-14(6-3-11)21-17(13-9-20-10-13)12-4-7-16(19)15(18)8-12;/h2-8,13,17,20H,9-10H2,1H3;1H
InChIKeyHGJSLLAGGPPJJM-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.55
Rot. Bonds4

About 3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride

3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride (PubChem CID 90217797) has the molecular formula C17H18Cl2FNO and a molecular weight of 342.24 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride
PubChem CID90217797
Molecular FormulaC17H18Cl2FNO
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride
SMILESCc1ccc(OC(c2ccc(F)c(Cl)c2)C2CNC2)cc1.Cl
InChIInChI=1S/C17H17ClFNO.ClH/c1-11-2-5-14(6-3-11)21-17(13-9-20-10-13)12-4-7-16(19)15(18)8-12;/h2-8,13,17,20H,9-10H2,1H3;1H
InChIKeyHGJSLLAGGPPJJM-UHFFFAOYSA-N
XLogP4.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride (CID 90217797) is 3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride is Cc1ccc(OC(c2ccc(F)c(Cl)c2)C2CNC2)cc1.Cl.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride?
The InChIKey is HGJSLLAGGPPJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO.ClH/c1-11-2-5-14(6-3-11)21-17(13-9-20-10-13)12-4-7-16(19)15(18)8-12;/h2-8,13,17,20H,9-10H2,1H3;1H.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride?
3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride has a molecular weight of 342.24 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride is sourced from PubChem (CID 90217797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).