N-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine

C13H14BrFN2O2 — CID 114676722

IUPACN-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1coc(Oc2cc(Br)ccc2F)n1
InChIInChI=1S/C13H14BrFN2O2/c1-8(2)16-6-10-7-18-13(17-10)19-12-5-9(14)3-4-11(12)15/h3-5,7-8,16H,6H2,1-2H3
InChIKeyFGTYVMMXKOORTC-UHFFFAOYSA-N
MW329.17 g/mol
LogP3.87
Rot. Bonds5

About N-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine

N-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine (PubChem CID 114676722) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is N-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine
PubChem CID114676722
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC NameN-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1coc(Oc2cc(Br)ccc2F)n1
InChIInChI=1S/C13H14BrFN2O2/c1-8(2)16-6-10-7-18-13(17-10)19-12-5-9(14)3-4-11(12)15/h3-5,7-8,16H,6H2,1-2H3
InChIKeyFGTYVMMXKOORTC-UHFFFAOYSA-N
XLogP3.87
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(4-bromo-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65288428
N-[[2-[(2-methyl-3-pyridinyl)oxy]-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 113378081
N-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 103175462
N-[[5-(5-bromo-2-fluorophenoxy)-3-pyridinyl]methyl]propan-2-amine
CID 114674391
N-[[6-(5-bromo-2-fluorophenoxy)-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 114674388
N-[[2-[(5-methyl-1H-pyrazol-3-yl)oxy]-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 113378085
N-[[2-[(6-methyl-3-pyridinyl)oxy]-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 113377918
N-[[2-(4-bromo-2-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65287897
N-[[3-[(5-bromo-2-fluorophenoxy)methyl]furan-2-yl]methyl]propan-2-amine
CID 114676916
N-[[5-[(5-bromo-2-fluorophenoxy)methyl]-2-methylfuran-3-yl]methyl]propan-2-amine
CID 114676848
N-[[2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65288094
1-[4-bromo-2-(5-bromo-2-fluorophenoxy)phenyl]propan-2-amine
CID 114677140

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine (CID 114676722) is N-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine is CC(C)NCc1coc(Oc2cc(Br)ccc2F)n1.
What is the InChIKey of N-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine?
The InChIKey is FGTYVMMXKOORTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-8(2)16-6-10-7-18-13(17-10)19-12-5-9(14)3-4-11(12)15/h3-5,7-8,16H,6H2,1-2H3.
What are the key properties of N-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine?
N-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine has a molecular weight of 329.17 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 114676722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).