N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine

C12H16BrClFN — CID 106122067

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine
SMILESCC(Cl)CCCNCc1cc(Br)ccc1F
InChIInChI=1S/C12H16BrClFN/c1-9(14)3-2-6-16-8-10-7-11(13)4-5-12(10)15/h4-5,7,9,16H,2-3,6,8H2,1H3
InChIKeyVZRCMHLUYILQDL-UHFFFAOYSA-N
MW308.62 g/mol
LogP4.09
Rot. Bonds6

About N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine

N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine (PubChem CID 106122067) has the molecular formula C12H16BrClFN and a molecular weight of 308.62 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine
PubChem CID106122067
Molecular FormulaC12H16BrClFN
Molecular Weight308.62 g/mol
Exact Mass307.01
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine
SMILESCC(Cl)CCCNCc1cc(Br)ccc1F
InChIInChI=1S/C12H16BrClFN/c1-9(14)3-2-6-16-8-10-7-11(13)4-5-12(10)15/h4-5,7,9,16H,2-3,6,8H2,1H3
InChIKeyVZRCMHLUYILQDL-UHFFFAOYSA-N
XLogP4.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.62
LogP ≤ 54.09
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-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726559
N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 113222725
5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one
CID 115236526
N-[(5-bromo-2-fluorophenyl)methyl]-3-chloro-2-methylpropan-1-amine
CID 65037198
N-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723390
N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine
CID 61168889
N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine
CID 28725705
N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-dimethylmethanediamine
CID 101043657
N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 28679783
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine
CID 83186890
N-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 43242879
N-[(5-bromo-2-fluorophenyl)methyl]nonan-2-amine
CID 63455979

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine (CID 106122067) is N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine is CC(Cl)CCCNCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine?
The InChIKey is VZRCMHLUYILQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFN/c1-9(14)3-2-6-16-8-10-7-11(13)4-5-12(10)15/h4-5,7,9,16H,2-3,6,8H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine has a molecular weight of 308.62 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine is sourced from PubChem (CID 106122067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).