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

C13H13F2N3O3 — CID 79760084

IUPAC2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1ncc(-c2c(F)ccc([N+](=O)[O-])c2F)o1
InChIInChI=1S/C13H13F2N3O3/c1-2-16-6-5-11-17-7-10(21-11)12-8(14)3-4-9(13(12)15)18(19)20/h3-4,7,16H,2,5-6H2,1H3
InChIKeyOURFQGQHMFPDLE-UHFFFAOYSA-N
MW297.26 g/mol
LogP2.68
Rot. Bonds6

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

2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine (PubChem CID 79760084) has the molecular formula C13H13F2N3O3 and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
PubChem CID79760084
Molecular FormulaC13H13F2N3O3
Molecular Weight297.26 g/mol
Exact Mass297.09
IUPAC Name2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1ncc(-c2c(F)ccc([N+](=O)[O-])c2F)o1
InChIInChI=1S/C13H13F2N3O3/c1-2-16-6-5-11-17-7-10(21-11)12-8(14)3-4-9(13(12)15)18(19)20/h3-4,7,16H,2,5-6H2,1H3
InChIKeyOURFQGQHMFPDLE-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'}

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Related Compounds

2-[5-(2,6-difluoro-3-methylphenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 82817976
3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 79760085
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
N-[2-[5-(5-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65461242
N-ethyl-2-[5-(2,4,5-trimethylfuran-3-yl)-1,3-oxazol-2-yl]ethanamine
CID 65182954
N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79756258
N-[2-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182904
N-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65183933
N-ethyl-3-[5-(2-methyl-4-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65186815
2-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 65182949
2-(3-chloropropyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole
CID 82818460

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine?
The IUPAC name of 2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine (CID 79760084) is 2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine?
The canonical SMILES for 2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine is CCNCCc1ncc(-c2c(F)ccc([N+](=O)[O-])c2F)o1.
What is the InChIKey of 2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine?
The InChIKey is OURFQGQHMFPDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O3/c1-2-16-6-5-11-17-7-10(21-11)12-8(14)3-4-9(13(12)15)18(19)20/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of 2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine?
2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine 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 2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine is sourced from PubChem (CID 79760084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).