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

C15H18BrFN2O — CID 65187021

IUPAC3-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1ncc(-c2ccc(Br)c(F)c2)o1
InChIInChI=1S/C15H18BrFN2O/c1-2-7-18-8-3-4-15-19-10-14(20-15)11-5-6-12(16)13(17)9-11/h5-6,9-10,18H,2-4,7-8H2,1H3
InChIKeyDTKVQALNVCACEQ-UHFFFAOYSA-N
MW341.22 g/mol
LogP4.18
Rot. Bonds7

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

3-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine (PubChem CID 65187021) has the molecular formula C15H18BrFN2O and a molecular weight of 341.22 g/mol. Its IUPAC name is 3-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
PubChem CID65187021
Molecular FormulaC15H18BrFN2O
Molecular Weight341.22 g/mol
Exact Mass340.06
IUPAC Name3-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1ncc(-c2ccc(Br)c(F)c2)o1
InChIInChI=1S/C15H18BrFN2O/c1-2-7-18-8-3-4-15-19-10-14(20-15)11-5-6-12(16)13(17)9-11/h5-6,9-10,18H,2-4,7-8H2,1H3
InChIKeyDTKVQALNVCACEQ-UHFFFAOYSA-N
XLogP4.18
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 54.18
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

3-[5-(3-fluoro-4-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 65186872
2-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 65182798
N-propyl-3-[5-(3,4,5-trifluorophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65187510
2-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65179184
3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine
CID 81488018
N-[2-[5-(3-fluoro-4-methoxyphenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65183109
3-[5-(3-iodophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 65187027
3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 81475753
3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 65186973
3-[5-(5-ethylfuran-2-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 79083793
3-[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 81461014
N-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 81488017

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 3-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine (CID 65187021) is 3-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine is CCCNCCCc1ncc(-c2ccc(Br)c(F)c2)o1.
What is the InChIKey of 3-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
The InChIKey is DTKVQALNVCACEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O/c1-2-7-18-8-3-4-15-19-10-14(20-15)11-5-6-12(16)13(17)9-11/h5-6,9-10,18H,2-4,7-8H2,1H3.
What are the key properties of 3-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
3-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine has a molecular weight of 341.22 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 65187021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).