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

C11H14BrClFN — CID 106844249

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine
SMILESFc1ccc(CNCCCCCl)cc1Br
InChIInChI=1S/C11H14BrClFN/c12-10-7-9(3-4-11(10)14)8-15-6-2-1-5-13/h3-4,7,15H,1-2,5-6,8H2
InChIKeyWBMIBGDOYBXVKK-UHFFFAOYSA-N
MW294.59 g/mol
LogP3.70
Rot. Bonds6

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

N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine (PubChem CID 106844249) has the molecular formula C11H14BrClFN and a molecular weight of 294.59 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine
PubChem CID106844249
Molecular FormulaC11H14BrClFN
Molecular Weight294.59 g/mol
Exact Mass293.00
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine
SMILESFc1ccc(CNCCCCCl)cc1Br
InChIInChI=1S/C11H14BrClFN/c12-10-7-9(3-4-11(10)14)8-15-6-2-1-5-13/h3-4,7,15H,1-2,5-6,8H2
InChIKeyWBMIBGDOYBXVKK-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.59
LogP ≤ 53.70
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
5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 107320319
N-[(3-bromo-4-fluorophenyl)methyl]-3-phenoxypropan-1-amine
CID 60691659
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]-5-chloro-2,2-dimethylpentan-1-amine
CID 114148969
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 107951104
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
CID 60658246
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine
CID 106140108
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28681813
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
CID 60663332

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine (CID 106844249) is N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine is Fc1ccc(CNCCCCCl)cc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine?
The InChIKey is WBMIBGDOYBXVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClFN/c12-10-7-9(3-4-11(10)14)8-15-6-2-1-5-13/h3-4,7,15H,1-2,5-6,8H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine has a molecular weight of 294.59 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine is sourced from PubChem (CID 106844249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).