(3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride

C11H12BrClFNO2 — CID 146236610

IUPAC(3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride
SMILESCl.NC1CC(OC(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C11H11BrFNO2.ClH/c12-6-1-2-9(10(13)3-6)11(15)16-8-4-7(14)5-8;/h1-3,7-8H,4-5,14H2;1H
InChIKeyOIOYXJZIXRSDLQ-UHFFFAOYSA-N
MW324.58 g/mol
LogP2.66
Rot. Bonds2

About (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride

(3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride (PubChem CID 146236610) has the molecular formula C11H12BrClFNO2 and a molecular weight of 324.58 g/mol. Its IUPAC name is (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Name(3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride
PubChem CID146236610
Molecular FormulaC11H12BrClFNO2
Molecular Weight324.58 g/mol
Exact Mass322.97
IUPAC Name(3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride
SMILESCl.NC1CC(OC(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C11H11BrFNO2.ClH/c12-6-1-2-9(10(13)3-6)11(15)16-8-4-7(14)5-8;/h1-3,7-8H,4-5,14H2;1H
InChIKeyOIOYXJZIXRSDLQ-UHFFFAOYSA-N
XLogP2.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.58
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride?
The IUPAC name of (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride (CID 146236610) is (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride.
What is the SMILES notation for (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride?
The canonical SMILES for (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride is Cl.NC1CC(OC(=O)c2ccc(Br)cc2F)C1.
What is the InChIKey of (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride?
The InChIKey is OIOYXJZIXRSDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2.ClH/c12-6-1-2-9(10(13)3-6)11(15)16-8-4-7(14)5-8;/h1-3,7-8H,4-5,14H2;1H.
What are the key properties of (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride?
(3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride has a molecular weight of 324.58 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate;hydrochloride is sourced from PubChem (CID 146236610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).