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

C11H14Br2FN — CID 83186890

IUPAC4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine
SMILESCC(CCBr)NCc1cc(Br)ccc1F
InChIInChI=1S/C11H14Br2FN/c1-8(4-5-12)15-7-9-6-10(13)2-3-11(9)14/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyYSECHWTWNLBSQO-UHFFFAOYSA-N
MW339.05 g/mol
LogP3.85
Rot. Bonds5

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

4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine (PubChem CID 83186890) has the molecular formula C11H14Br2FN and a molecular weight of 339.05 g/mol. Its IUPAC name is 4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine
PubChem CID83186890
Molecular FormulaC11H14Br2FN
Molecular Weight339.05 g/mol
Exact Mass336.95
IUPAC Name4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine
SMILESCC(CCBr)NCc1cc(Br)ccc1F
InChIInChI=1S/C11H14Br2FN/c1-8(4-5-12)15-7-9-6-10(13)2-3-11(9)14/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyYSECHWTWNLBSQO-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.05
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]nonan-2-amine
CID 63455979
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639897
1-(5-bromo-2-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 82964766
N-[(5-bromo-2-fluorophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 63987847
3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutan-2-ol
CID 62816209
N-[(5-bromo-2-fluorophenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 43078406
N-[(5-bromo-2-fluorophenyl)methyl]-1-(4-methylphenoxy)propan-2-amine
CID 63452448
N-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)propan-2-amine
CID 60936188
3-[(5-bromo-2-fluorophenyl)methylamino]pentan-1-ol
CID 111449155
4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine
CID 103050046
N-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine
CID 43220783
N-[(5-bromo-2-fluorophenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271161

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine?
The IUPAC name of 4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine (CID 83186890) is 4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine.
What is the SMILES notation for 4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine?
The canonical SMILES for 4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine is CC(CCBr)NCc1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine?
The InChIKey is YSECHWTWNLBSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2FN/c1-8(4-5-12)15-7-9-6-10(13)2-3-11(9)14/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of 4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine?
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine has a molecular weight of 339.05 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine is sourced from PubChem (CID 83186890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).