3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine

C16H17BrFNO — CID 22489131

IUPAC3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(Oc1cc(F)ccc1Br)c1ccccc1
InChIInChI=1S/C16H17BrFNO/c1-19-10-9-15(12-5-3-2-4-6-12)20-16-11-13(18)7-8-14(16)17/h2-8,11,15,19H,9-10H2,1H3
InChIKeyNRGVZHJAHLSWJF-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.32
Rot. Bonds6

About 3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine

3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine (PubChem CID 22489131) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine
PubChem CID22489131
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(Oc1cc(F)ccc1Br)c1ccccc1
InChIInChI=1S/C16H17BrFNO/c1-19-10-9-15(12-5-3-2-4-6-12)20-16-11-13(18)7-8-14(16)17/h2-8,11,15,19H,9-10H2,1H3
InChIKeyNRGVZHJAHLSWJF-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of 3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine (CID 22489131) is 3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for 3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for 3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine is CNCCC(Oc1cc(F)ccc1Br)c1ccccc1.
What is the InChIKey of 3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine?
The InChIKey is NRGVZHJAHLSWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-19-10-9-15(12-5-3-2-4-6-12)20-16-11-13(18)7-8-14(16)17/h2-8,11,15,19H,9-10H2,1H3.
What are the key properties of 3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine?
3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine has a molecular weight of 338.22 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 22489131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).