3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine

C13H14FN3O3 — CID 65186900

IUPAC3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1ncc(-c2cc(F)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C13H14FN3O3/c1-15-6-2-3-13-16-8-12(20-13)10-7-9(14)4-5-11(10)17(18)19/h4-5,7-8,15H,2-3,6H2,1H3
InChIKeyAQCQTTWMOQKYSF-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.54
Rot. Bonds6

About 3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine

3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine (PubChem CID 65186900) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
PubChem CID65186900
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1ncc(-c2cc(F)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C13H14FN3O3/c1-15-6-2-3-13-16-8-12(20-13)10-7-9(14)4-5-11(10)17(18)19/h4-5,7-8,15H,2-3,6H2,1H3
InChIKeyAQCQTTWMOQKYSF-UHFFFAOYSA-N
XLogP2.54
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183150
N-[2-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65183008
3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 79760085
2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65182991
N-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65182043
2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65183289
N-[2-[5-(5-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65461242
2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole
CID 107123771
N-ethyl-3-[5-(2-methyl-4-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65186815
3-[5-(2,4-dibromophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 107941921
3-[5-(5-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 82891205
3-[5-(2-iodophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 65186809

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine (CID 65186900) is 3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine is CNCCCc1ncc(-c2cc(F)ccc2[N+](=O)[O-])o1.
What is the InChIKey of 3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine?
The InChIKey is AQCQTTWMOQKYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-15-6-2-3-13-16-8-12(20-13)10-7-9(14)4-5-11(10)17(18)19/h4-5,7-8,15H,2-3,6H2,1H3.
What are the key properties of 3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine?
3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine has a molecular weight of 279.27 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 65186900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).