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

C13H14BrFN2O — CID 82973908

IUPACN-[[5-(4-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnoc1-c1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFN2O/c1-2-5-16-7-9-8-17-18-13(9)11-4-3-10(14)6-12(11)15/h3-4,6,8,16H,2,5,7H2,1H3
InChIKeyVDTWKPSRGDTAGQ-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.74
Rot. Bonds5

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

N-[[5-(4-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine (PubChem CID 82973908) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is N-[[5-(4-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
PubChem CID82973908
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC NameN-[[5-(4-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnoc1-c1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFN2O/c1-2-5-16-7-9-8-17-18-13(9)11-4-3-10(14)6-12(11)15/h3-4,6,8,16H,2,5,7H2,1H3
InChIKeyVDTWKPSRGDTAGQ-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-(5-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
CID 82974007
N-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine
CID 107355468
N-[[5-(3-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
CID 65240105
N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
CID 65239880
N-[[5-(2,4-difluorophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
CID 65239826
N-[(5-naphthalen-1-yl-1,2-oxazol-4-yl)methyl]propan-1-amine
CID 65239480
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283630
N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65237332
N-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63500958
N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807464
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 107332749

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine (CID 82973908) is N-[[5-(4-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine is CCCNCc1cnoc1-c1ccc(Br)cc1F.
What is the InChIKey of N-[[5-(4-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine?
The InChIKey is VDTWKPSRGDTAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-2-5-16-7-9-8-17-18-13(9)11-4-3-10(14)6-12(11)15/h3-4,6,8,16H,2,5,7H2,1H3.
What are the key properties of N-[[5-(4-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine?
N-[[5-(4-bromo-2-fluorophenyl)-1,2-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-(4-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 82973908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).