2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine

C9H10Br2FN — CID 114505284

IUPAC2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
SMILESFc1cc(Br)cc(CNCCBr)c1
InChIInChI=1S/C9H10Br2FN/c10-1-2-13-6-7-3-8(11)5-9(12)4-7/h3-5,13H,1-2,6H2
InChIKeyWBTMDMIKCXRSIH-UHFFFAOYSA-N
MW310.99 g/mol
LogP3.07
Rot. Bonds4

About 2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine

2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine (PubChem CID 114505284) has the molecular formula C9H10Br2FN and a molecular weight of 310.99 g/mol. Its IUPAC name is 2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
PubChem CID114505284
Molecular FormulaC9H10Br2FN
Molecular Weight310.99 g/mol
Exact Mass308.92
IUPAC Name2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
SMILESFc1cc(Br)cc(CNCCBr)c1
InChIInChI=1S/C9H10Br2FN/c10-1-2-13-6-7-3-8(11)5-9(12)4-7/h3-5,13H,1-2,6H2
InChIKeyWBTMDMIKCXRSIH-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.99
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine
CID 79709186
N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine
CID 79710180
N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine
CID 79709953
[4-[[(3-bromo-5-fluorophenyl)methylamino]methyl]phenyl]methanol
CID 107230838
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine
CID 79710112
N-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616722
N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine
CID 106242697
N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 79699229
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 79710629
1-(3-bromo-5-fluorophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanamine
CID 79710689
N-[(3-bromo-5-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760534

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine (CID 114505284) is 2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine is Fc1cc(Br)cc(CNCCBr)c1.
What is the InChIKey of 2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine?
The InChIKey is WBTMDMIKCXRSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2FN/c10-1-2-13-6-7-3-8(11)5-9(12)4-7/h3-5,13H,1-2,6H2.
What are the key properties of 2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine?
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine has a molecular weight of 310.99 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 114505284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).