3-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]azetidine;hydrochloride

C16H14Cl5NO — CID 71727989

IUPAC3-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]azetidine;hydrochloride
SMILESCl.Clc1ccc(COC2(c3ccc(Cl)c(Cl)c3)CNC2)cc1Cl
InChIInChI=1S/C16H13Cl4NO.ClH/c17-12-3-1-10(5-14(12)19)7-22-16(8-21-9-16)11-2-4-13(18)15(20)6-11;/h1-6,21H,7-9H2;1H
InChIKeyFBXPDKMIVVQQLU-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.74
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]azetidine;hydrochloride

3-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]azetidine;hydrochloride (PubChem CID 71727989) has the molecular formula C16H14Cl5NO and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]azetidine;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]azetidine;hydrochloride
PubChem CID71727989
Molecular FormulaC16H14Cl5NO
Molecular Weight413.56 g/mol
Exact Mass410.95
IUPAC Name3-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]azetidine;hydrochloride
SMILESCl.Clc1ccc(COC2(c3ccc(Cl)c(Cl)c3)CNC2)cc1Cl
InChIInChI=1S/C16H13Cl4NO.ClH/c17-12-3-1-10(5-14(12)19)7-22-16(8-21-9-16)11-2-4-13(18)15(20)6-11;/h1-6,21H,7-9H2;1H
InChIKeyFBXPDKMIVVQQLU-UHFFFAOYSA-N
XLogP5.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]azetidine;hydrochloride?
The IUPAC name of 3-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]azetidine;hydrochloride (CID 71727989) is 3-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]azetidine;hydrochloride.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]azetidine;hydrochloride?
The canonical SMILES for 3-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]azetidine;hydrochloride is Cl.Clc1ccc(COC2(c3ccc(Cl)c(Cl)c3)CNC2)cc1Cl.
What is the InChIKey of 3-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]azetidine;hydrochloride?
The InChIKey is FBXPDKMIVVQQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl4NO.ClH/c17-12-3-1-10(5-14(12)19)7-22-16(8-21-9-16)11-2-4-13(18)15(20)6-11;/h1-6,21H,7-9H2;1H.
What are the key properties of 3-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]azetidine;hydrochloride?
3-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]azetidine;hydrochloride has a molecular weight of 413.56 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methoxy]azetidine;hydrochloride is sourced from PubChem (CID 71727989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).