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

C13H14BrFN2O — CID 65288428

IUPACN-[[2-(4-bromo-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1coc(-c2ccc(Br)cc2F)n1
InChIInChI=1S/C13H14BrFN2O/c1-8(2)16-6-10-7-18-13(17-10)11-4-3-9(14)5-12(11)15/h3-5,7-8,16H,6H2,1-2H3
InChIKeyCKYIUZDSNDSJQZ-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.74
Rot. Bonds4

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

N-[[2-(4-bromo-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine (PubChem CID 65288428) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is N-[[2-(4-bromo-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-bromo-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
PubChem CID65288428
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC NameN-[[2-(4-bromo-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1coc(-c2ccc(Br)cc2F)n1
InChIInChI=1S/C13H14BrFN2O/c1-8(2)16-6-10-7-18-13(17-10)11-4-3-9(14)5-12(11)15/h3-5,7-8,16H,6H2,1-2H3
InChIKeyCKYIUZDSNDSJQZ-UHFFFAOYSA-N
XLogP3.74
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(4-bromo-2-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65287897
N-[[2-(5-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65288582
N-[[2-(5-bromo-2-fluorophenoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 114676722
N-[[2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65288094
N-[[2-(2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65288045
N-[[2-(2,5-dimethoxyphenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65288580
N-[[2-(4-bromo-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114907163
N-[[2-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylbutan-2-amine
CID 56662054
N-[[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65453927
N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65288433
N-[[2-(2-fluoro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 102885630
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate
CID 142682727

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(4-bromo-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine (CID 65288428) is N-[[2-(4-bromo-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(4-bromo-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(4-bromo-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine is CC(C)NCc1coc(-c2ccc(Br)cc2F)n1.
What is the InChIKey of N-[[2-(4-bromo-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine?
The InChIKey is CKYIUZDSNDSJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-8(2)16-6-10-7-18-13(17-10)11-4-3-9(14)5-12(11)15/h3-5,7-8,16H,6H2,1-2H3.
What are the key properties of N-[[2-(4-bromo-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine?
N-[[2-(4-bromo-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine has a molecular weight of 313.17 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 65288428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).