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

C9H10BrClFN — CID 102620250

IUPAC2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine
SMILESFc1ccc(Cl)c(CNCCBr)c1
InChIInChI=1S/C9H10BrClFN/c10-3-4-13-6-7-5-8(12)1-2-9(7)11/h1-2,5,13H,3-4,6H2
InChIKeyJLLBSQCXTLZDJI-UHFFFAOYSA-N
MW266.54 g/mol
LogP2.96
Rot. Bonds4

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

2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine (PubChem CID 102620250) has the molecular formula C9H10BrClFN and a molecular weight of 266.54 g/mol. Its IUPAC name is 2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine
PubChem CID102620250
Molecular FormulaC9H10BrClFN
Molecular Weight266.54 g/mol
Exact Mass264.97
IUPAC Name2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine
SMILESFc1ccc(Cl)c(CNCCBr)c1
InChIInChI=1S/C9H10BrClFN/c10-3-4-13-6-7-5-8(12)1-2-9(7)11/h1-2,5,13H,3-4,6H2
InChIKeyJLLBSQCXTLZDJI-UHFFFAOYSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.54
LogP ≤ 52.96
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

5-chloro-N-[(2-chloro-5-fluorophenyl)methyl]pentan-1-amine
CID 107319753
N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
CID 102616001
6-[(2-chloro-5-fluorophenyl)methylamino]hexan-1-ol
CID 107851583
N-[(2-chloro-5-fluorophenyl)methyl]-2-methylsulfonylethanamine
CID 102615517
2-chloro-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 102620150
4-[(2-chloro-5-fluorophenyl)methylamino]butanamide
CID 102615506
N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 102615537
N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine
CID 102615324
N-[(2-chloro-5-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 102615547
N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 102615423
3-(2-chloroethoxy)-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 106306235
2-[(2-chloro-5-fluorophenyl)methylamino]acetic acid
CID 102616791

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine (CID 102620250) is 2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine is Fc1ccc(Cl)c(CNCCBr)c1.
What is the InChIKey of 2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine?
The InChIKey is JLLBSQCXTLZDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClFN/c10-3-4-13-6-7-5-8(12)1-2-9(7)11/h1-2,5,13H,3-4,6H2.
What are the key properties of 2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine?
2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine has a molecular weight of 266.54 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 102620250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).