3-[(4-bromophenyl)-(3,4-dichlorophenyl)methyl]azetidine

C16H14BrCl2N — CID 59446673

IUPAC3-[(4-bromophenyl)-(3,4-dichlorophenyl)methyl]azetidine
SMILESClc1ccc(C(c2ccc(Br)cc2)C2CNC2)cc1Cl
InChIInChI=1S/C16H14BrCl2N/c17-13-4-1-10(2-5-13)16(12-8-20-9-12)11-3-6-14(18)15(19)7-11/h1-7,12,16,20H,8-9H2
InChIKeyUULFGOFDSAHAJB-UHFFFAOYSA-N
MW371.11 g/mol
LogP5.11
Rot. Bonds3

About 3-[(4-bromophenyl)-(3,4-dichlorophenyl)methyl]azetidine

3-[(4-bromophenyl)-(3,4-dichlorophenyl)methyl]azetidine (PubChem CID 59446673) has the molecular formula C16H14BrCl2N and a molecular weight of 371.11 g/mol. Its IUPAC name is 3-[(4-bromophenyl)-(3,4-dichlorophenyl)methyl]azetidine.

Molecular Properties

Compound Name3-[(4-bromophenyl)-(3,4-dichlorophenyl)methyl]azetidine
PubChem CID59446673
Molecular FormulaC16H14BrCl2N
Molecular Weight371.11 g/mol
Exact Mass368.97
IUPAC Name3-[(4-bromophenyl)-(3,4-dichlorophenyl)methyl]azetidine
SMILESClc1ccc(C(c2ccc(Br)cc2)C2CNC2)cc1Cl
InChIInChI=1S/C16H14BrCl2N/c17-13-4-1-10(2-5-13)16(12-8-20-9-12)11-3-6-14(18)15(19)7-11/h1-7,12,16,20H,8-9H2
InChIKeyUULFGOFDSAHAJB-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.11
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)-(3,4-dichlorophenyl)methyl]azetidine?
The IUPAC name of 3-[(4-bromophenyl)-(3,4-dichlorophenyl)methyl]azetidine (CID 59446673) is 3-[(4-bromophenyl)-(3,4-dichlorophenyl)methyl]azetidine.
What is the SMILES notation for 3-[(4-bromophenyl)-(3,4-dichlorophenyl)methyl]azetidine?
The canonical SMILES for 3-[(4-bromophenyl)-(3,4-dichlorophenyl)methyl]azetidine is Clc1ccc(C(c2ccc(Br)cc2)C2CNC2)cc1Cl.
What is the InChIKey of 3-[(4-bromophenyl)-(3,4-dichlorophenyl)methyl]azetidine?
The InChIKey is UULFGOFDSAHAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2N/c17-13-4-1-10(2-5-13)16(12-8-20-9-12)11-3-6-14(18)15(19)7-11/h1-7,12,16,20H,8-9H2.
What are the key properties of 3-[(4-bromophenyl)-(3,4-dichlorophenyl)methyl]azetidine?
3-[(4-bromophenyl)-(3,4-dichlorophenyl)methyl]azetidine has a molecular weight of 371.11 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)-(3,4-dichlorophenyl)methyl]azetidine is sourced from PubChem (CID 59446673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).