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

C13H14BrFN2O2 — CID 65237332

IUPACN-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnoc1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2O2/c1-18-5-4-16-7-10-8-17-19-13(10)9-2-3-12(15)11(14)6-9/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyHXFJSOXHTZQFKN-UHFFFAOYSA-N
MW329.17 g/mol
LogP2.98
Rot. Bonds6

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

N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 65237332) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID65237332
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC NameN-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnoc1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2O2/c1-18-5-4-16-7-10-8-17-19-13(10)9-2-3-12(15)11(14)6-9/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyHXFJSOXHTZQFKN-UHFFFAOYSA-N
XLogP2.98
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpropan-1-amine
CID 65240288
N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
CID 65239484
2-methoxy-N-[(5-pyridin-4-yl-1,2-oxazol-4-yl)methyl]ethanamine
CID 65237710
N-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65237377
2-[5-(3-bromo-4-fluorophenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 107952761
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 107951104
N-[[5-(5-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
CID 82974007
N-[[5-(3-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
CID 65240105
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79485108
N-[[5-(1-benzothiophen-2-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 114911181
N-[[5-(4-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
CID 82973908

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine (CID 65237332) is N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cnoc1-c1ccc(F)c(Br)c1.
What is the InChIKey of N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is HXFJSOXHTZQFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-18-5-4-16-7-10-8-17-19-13(10)9-2-3-12(15)11(14)6-9/h2-3,6,8,16H,4-5,7H2,1H3.
What are the key properties of N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 329.17 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 65237332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).