3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine

C13H18Br2FN — CID 80691247

IUPAC3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCBr)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H18Br2FN/c1-10(2)17(7-3-6-14)9-11-4-5-13(16)12(15)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyZLTKOUVBOUIRML-UHFFFAOYSA-N
MW367.10 g/mol
LogP4.58
Rot. Bonds6

About 3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine

3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine (PubChem CID 80691247) has the molecular formula C13H18Br2FN and a molecular weight of 367.10 g/mol. Its IUPAC name is 3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
PubChem CID80691247
Molecular FormulaC13H18Br2FN
Molecular Weight367.10 g/mol
Exact Mass364.98
IUPAC Name3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCBr)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H18Br2FN/c1-10(2)17(7-3-6-14)9-11-4-5-13(16)12(15)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyZLTKOUVBOUIRML-UHFFFAOYSA-N
XLogP4.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.10
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 55191844
3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80680405
3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80680513
N-[(3-bromo-4-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715714
N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102996193
N-[(3-bromo-4-fluorophenyl)methyl]-N-ethylbutan-1-amine
CID 55220419
N-[(3-bromo-4-fluorophenyl)methyl]-N,3-dimethylbutan-2-amine
CID 55138167
2-bromo-4-(4-bromobutyl)-1-fluorobenzene
CID 64506679
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine
CID 80670345
N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389228
N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 2846037
3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80678902

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine (CID 80691247) is 3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine is CC(C)N(CCCBr)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is ZLTKOUVBOUIRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2FN/c1-10(2)17(7-3-6-14)9-11-4-5-13(16)12(15)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of 3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 367.10 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 80691247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).