1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine

C11H14Br2FN — CID 104554874

IUPAC1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine
SMILESCC(CBr)N(C)Cc1cccc(F)c1Br
InChIInChI=1S/C11H14Br2FN/c1-8(6-12)15(2)7-9-4-3-5-10(14)11(9)13/h3-5,8H,6-7H2,1-2H3
InChIKeyCLBKCPFHBJBYRX-UHFFFAOYSA-N
MW339.05 g/mol
LogP3.80
Rot. Bonds4

About 1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine

1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine (PubChem CID 104554874) has the molecular formula C11H14Br2FN and a molecular weight of 339.05 g/mol. Its IUPAC name is 1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine
PubChem CID104554874
Molecular FormulaC11H14Br2FN
Molecular Weight339.05 g/mol
Exact Mass336.95
IUPAC Name1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine
SMILESCC(CBr)N(C)Cc1cccc(F)c1Br
InChIInChI=1S/C11H14Br2FN/c1-8(6-12)15(2)7-9-4-3-5-10(14)11(9)13/h3-5,8H,6-7H2,1-2H3
InChIKeyCLBKCPFHBJBYRX-UHFFFAOYSA-N
XLogP3.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.05
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine?
The IUPAC name of 1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine (CID 104554874) is 1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine?
The canonical SMILES for 1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine is CC(CBr)N(C)Cc1cccc(F)c1Br.
What is the InChIKey of 1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine?
The InChIKey is CLBKCPFHBJBYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2FN/c1-8(6-12)15(2)7-9-4-3-5-10(14)11(9)13/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine?
1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine has a molecular weight of 339.05 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine is sourced from PubChem (CID 104554874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).