3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine

C13H16BrClFN — CID 163262261

IUPAC3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine
SMILESFCCCN1CC(C(Cl)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrClFN/c14-12-4-2-10(3-5-12)13(15)11-8-17(9-11)7-1-6-16/h2-5,11,13H,1,6-9H2
InChIKeyARUGXTSLJYWOTI-UHFFFAOYSA-N
MW320.63 g/mol
LogP4.02
Rot. Bonds5

About 3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine

3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine (PubChem CID 163262261) has the molecular formula C13H16BrClFN and a molecular weight of 320.63 g/mol. Its IUPAC name is 3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine.

Molecular Properties

Compound Name3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine
PubChem CID163262261
Molecular FormulaC13H16BrClFN
Molecular Weight320.63 g/mol
Exact Mass319.01
IUPAC Name3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine
SMILESFCCCN1CC(C(Cl)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrClFN/c14-12-4-2-10(3-5-12)13(15)11-8-17(9-11)7-1-6-16/h2-5,11,13H,1,6-9H2
InChIKeyARUGXTSLJYWOTI-UHFFFAOYSA-N
XLogP4.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.63
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Bromophenyl)-3-fluoro-1-methylazetidine
CID 117747029
3-[(4-Bromophenyl)-difluoromethyl]-1-tert-butylazetidine
CID 118903347
4-(4-Bromophenyl)-1-(3-fluoropropyl)piperidine
CID 134367053
3-[2-(4-Bromo-2-fluorophenyl)ethyl]-1-propylazetidine
CID 135275254
4-(4-Bromophenyl)-1-(2-fluoroethyl)piperidine
CID 155413106
3-(4-Bromophenyl)-1-fluoroazetidine
CID 156175727
3-(4-Bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine
CID 156565968
3-[(4-Bromophenyl)methyl]-1-(3,3,3-trifluoropropyl)azetidine
CID 163262265
3-[(4-Bromophenyl)-fluoromethyl]-1-(3-fluoropropyl)azetidine
CID 163262314
3-[(4-Bromophenyl)methyl]-1-(3-fluoropropyl)azetidine
CID 163262397
3-[(4-Bromophenyl)methyl]-1-(3,3-difluoropropyl)azetidine
CID 163262404
3-[(4-Bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine
CID 163262428

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine?
The IUPAC name of 3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine (CID 163262261) is 3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine.
What is the SMILES notation for 3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine?
The canonical SMILES for 3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine is FCCCN1CC(C(Cl)c2ccc(Br)cc2)C1.
What is the InChIKey of 3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine?
The InChIKey is ARUGXTSLJYWOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFN/c14-12-4-2-10(3-5-12)13(15)11-8-17(9-11)7-1-6-16/h2-5,11,13H,1,6-9H2.
What are the key properties of 3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine?
3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine has a molecular weight of 320.63 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine is sourced from PubChem (CID 163262261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).