N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine

C16H17BrFNO — CID 43283630

IUPACN-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Oc1ccc(Br)cc1F
InChIInChI=1S/C16H17BrFNO/c1-2-9-19-11-12-5-3-4-6-15(12)20-16-8-7-13(17)10-14(16)18/h3-8,10,19H,2,9,11H2,1H3
InChIKeyHWLKGAHUDLAKGO-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.88
Rot. Bonds6

About N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine

N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine (PubChem CID 43283630) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine
PubChem CID43283630
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC NameN-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Oc1ccc(Br)cc1F
InChIInChI=1S/C16H17BrFNO/c1-2-9-19-11-12-5-3-4-6-15(12)20-16-8-7-13(17)10-14(16)18/h3-8,10,19H,2,9,11H2,1H3
InChIKeyHWLKGAHUDLAKGO-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107285188
N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 43283629
N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 63552404
N-[[2-(5-bromo-2-fluorophenoxy)phenyl]methyl]-2-methoxyethanamine
CID 114674371
N-[[2-(2-ethylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314361
N-[[2-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283282
N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 107285167
N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283161
N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 43283414
1-[2-(4-bromo-2-fluorophenoxy)phenyl]butan-2-amine
CID 63815769
N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 107725294
N-[[2-(2,5-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43282683

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine (CID 43283630) is N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccccc1Oc1ccc(Br)cc1F.
What is the InChIKey of N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is HWLKGAHUDLAKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-2-9-19-11-12-5-3-4-6-15(12)20-16-8-7-13(17)10-14(16)18/h3-8,10,19H,2,9,11H2,1H3.
What are the key properties of N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine?
N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine has a molecular weight of 338.22 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 43283630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).