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

C13H14BrFN2O — CID 79144790

IUPACN-[[5-(2-bromo-5-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ncoc1-c1cc(F)ccc1Br
InChIInChI=1S/C13H14BrFN2O/c1-2-5-16-7-12-13(18-8-17-12)10-6-9(15)3-4-11(10)14/h3-4,6,8,16H,2,5,7H2,1H3
InChIKeyHEVIHCADPIWWFS-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.74
Rot. Bonds5

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

N-[[5-(2-bromo-5-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine (PubChem CID 79144790) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is N-[[5-(2-bromo-5-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-bromo-5-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
PubChem CID79144790
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC NameN-[[5-(2-bromo-5-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ncoc1-c1cc(F)ccc1Br
InChIInChI=1S/C13H14BrFN2O/c1-2-5-16-7-12-13(18-8-17-12)10-6-9(15)3-4-11(10)14/h3-4,6,8,16H,2,5,7H2,1H3
InChIKeyHEVIHCADPIWWFS-UHFFFAOYSA-N
XLogP3.74
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(2,4-dibromophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 114019049
N-[[5-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 114376386
N-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 79146106
N-[[5-(5-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 79145836
1-[5-(2,4-difluorophenyl)-1,3-oxazol-4-yl]-N-methylmethanamine
CID 79139255
N-[[5-(2,5-difluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 79144702
N-[(5-methyl-1,3-oxazol-4-yl)methyl]propan-1-amine
CID 79145725
N-[[5-(3-chloro-4-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 79145920
3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62138540
[5-(2-bromo-5-methylphenyl)-1,3-oxazol-4-yl]methanamine
CID 81117951
N-[[5-(1-benzofuran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 79145257
N-[[5-(2-bromo-5-methoxyphenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 79144718

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromo-5-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2-bromo-5-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine (CID 79144790) is N-[[5-(2-bromo-5-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2-bromo-5-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2-bromo-5-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine is CCCNCc1ncoc1-c1cc(F)ccc1Br.
What is the InChIKey of N-[[5-(2-bromo-5-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The InChIKey is HEVIHCADPIWWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-2-5-16-7-12-13(18-8-17-12)10-6-9(15)3-4-11(10)14/h3-4,6,8,16H,2,5,7H2,1H3.
What are the key properties of N-[[5-(2-bromo-5-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
N-[[5-(2-bromo-5-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine has a molecular weight of 313.17 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromo-5-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 79144790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).