3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine

C13H13F2N3O3 — CID 79760085

IUPAC3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1ncc(-c2c(F)ccc([N+](=O)[O-])c2F)o1
InChIInChI=1S/C13H13F2N3O3/c1-16-6-2-3-11-17-7-10(21-11)12-8(14)4-5-9(13(12)15)18(19)20/h4-5,7,16H,2-3,6H2,1H3
InChIKeySEIIKXIVWWKZPI-UHFFFAOYSA-N
MW297.26 g/mol
LogP2.68
Rot. Bonds6

About 3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine

3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine (PubChem CID 79760085) has the molecular formula C13H13F2N3O3 and a molecular weight of 297.26 g/mol. Its IUPAC name is 3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
PubChem CID79760085
Molecular FormulaC13H13F2N3O3
Molecular Weight297.26 g/mol
Exact Mass297.09
IUPAC Name3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1ncc(-c2c(F)ccc([N+](=O)[O-])c2F)o1
InChIInChI=1S/C13H13F2N3O3/c1-16-6-2-3-11-17-7-10(21-11)12-8(14)4-5-9(13(12)15)18(19)20/h4-5,7,16H,2-3,6H2,1H3
InChIKeySEIIKXIVWWKZPI-UHFFFAOYSA-N
XLogP2.68
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 52.68
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'}

Analyze 3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-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

2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 79760084
3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 65186900
N-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65182043
2-(3-chloropropyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole
CID 82818460
2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65182991
3-[5-(2,6-difluoro-3-methylphenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 82818945
2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 79772716
2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65183289
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 79773488
3-[5-(5-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 82891205
1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 79757174
2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline
CID 106373830

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine (CID 79760085) is 3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine is CNCCCc1ncc(-c2c(F)ccc([N+](=O)[O-])c2F)o1.
What is the InChIKey of 3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine?
The InChIKey is SEIIKXIVWWKZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O3/c1-16-6-2-3-11-17-7-10(21-11)12-8(14)4-5-9(13(12)15)18(19)20/h4-5,7,16H,2-3,6H2,1H3.
What are the key properties of 3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine?
3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine has a molecular weight of 297.26 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 79760085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).