5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine

C12H16Br2FN — CID 107320319

IUPAC5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine
SMILESFc1ccc(CNCCCCCBr)cc1Br
InChIInChI=1S/C12H16Br2FN/c13-6-2-1-3-7-16-9-10-4-5-12(15)11(14)8-10/h4-5,8,16H,1-3,6-7,9H2
InChIKeySSJHJBZGGOOJCF-UHFFFAOYSA-N
MW353.07 g/mol
LogP4.24
Rot. Bonds7

About 5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine

5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine (PubChem CID 107320319) has the molecular formula C12H16Br2FN and a molecular weight of 353.07 g/mol. Its IUPAC name is 5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Name5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine
PubChem CID107320319
Molecular FormulaC12H16Br2FN
Molecular Weight353.07 g/mol
Exact Mass350.96
IUPAC Name5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine
SMILESFc1ccc(CNCCCCCBr)cc1Br
InChIInChI=1S/C12H16Br2FN/c13-6-2-1-3-7-16-9-10-4-5-12(15)11(14)8-10/h4-5,8,16H,1-3,6-7,9H2
InChIKeySSJHJBZGGOOJCF-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.07
LogP ≤ 54.24
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-4-fluorophenyl)methyl]-5-chloropentan-1-amine
CID 107319773
N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine
CID 106844249
N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine
CID 115639618
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905810
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 107951104
2-bromo-4-(4-bromobutyl)-1-fluorobenzene
CID 64506679
N-[(3-bromo-4-fluorophenyl)methyl]-3-phenoxypropan-1-amine
CID 60691659
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
CID 60658246
N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
CID 81436257
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28681813
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine?
The IUPAC name of 5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine (CID 107320319) is 5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine.
What is the SMILES notation for 5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine?
The canonical SMILES for 5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine is Fc1ccc(CNCCCCCBr)cc1Br.
What is the InChIKey of 5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine?
The InChIKey is SSJHJBZGGOOJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2FN/c13-6-2-1-3-7-16-9-10-4-5-12(15)11(14)8-10/h4-5,8,16H,1-3,6-7,9H2.
What are the key properties of 5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine?
5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine has a molecular weight of 353.07 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine is sourced from PubChem (CID 107320319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).