N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine

C12H14BrClFN — CID 103050016

IUPACN-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine
SMILESFc1ccc(Cl)cc1CN(CCBr)C1CC1
InChIInChI=1S/C12H14BrClFN/c13-5-6-16(11-2-3-11)8-9-7-10(14)1-4-12(9)15/h1,4,7,11H,2-3,5-6,8H2
InChIKeyVTTJQEJANWICNL-UHFFFAOYSA-N
MW306.61 g/mol
LogP3.84
Rot. Bonds5

About N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine

N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine (PubChem CID 103050016) has the molecular formula C12H14BrClFN and a molecular weight of 306.61 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine
PubChem CID103050016
Molecular FormulaC12H14BrClFN
Molecular Weight306.61 g/mol
Exact Mass305.00
IUPAC NameN-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine
SMILESFc1ccc(Cl)cc1CN(CCBr)C1CC1
InChIInChI=1S/C12H14BrClFN/c13-5-6-16(11-2-3-11)8-9-7-10(14)1-4-12(9)15/h1,4,7,11H,2-3,5-6,8H2
InChIKeyVTTJQEJANWICNL-UHFFFAOYSA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.61
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine 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

N-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine
CID 103050093
N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine
CID 103050095
N-(2-bromoethyl)-N-[(2,5-difluorophenyl)methyl]cyclopentanamine
CID 80672624
N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine
CID 112654410
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]cyclopentanamine
CID 80672620
N-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine
CID 80668899
N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860916
N'-cyclopropyl-N'-[(2,5-dichlorophenyl)methyl]ethane-1,2-diamine
CID 66568165
N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine
CID 102620191
N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine
CID 102860888
N-(2-bromoethyl)-N-[(5-fluoro-2-methylphenyl)methyl]cyclobutanamine
CID 102860764
N-(2-bromoethyl)-N-[(2,6-dichlorophenyl)methyl]cyclopropanamine
CID 80668807

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine (CID 103050016) is N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine is Fc1ccc(Cl)cc1CN(CCBr)C1CC1.
What is the InChIKey of N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine?
The InChIKey is VTTJQEJANWICNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFN/c13-5-6-16(11-2-3-11)8-9-7-10(14)1-4-12(9)15/h1,4,7,11H,2-3,5-6,8H2.
What are the key properties of N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine?
N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine has a molecular weight of 306.61 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine is sourced from PubChem (CID 103050016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).