1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine

C11H10F2N4O3 — CID 62857756

IUPAC1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCCC(N)c1nnc(-c2cc(F)c(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H10F2N4O3/c1-2-8(14)11-16-15-10(20-11)5-3-6(12)7(13)4-9(5)17(18)19/h3-4,8H,2,14H2,1H3
InChIKeyWMIDWTJOKBSYQD-UHFFFAOYSA-N
MW284.22 g/mol
LogP2.33
Rot. Bonds4

About 1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine

1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 62857756) has the molecular formula C11H10F2N4O3 and a molecular weight of 284.22 g/mol. Its IUPAC name is 1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID62857756
Molecular FormulaC11H10F2N4O3
Molecular Weight284.22 g/mol
Exact Mass284.07
IUPAC Name1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCCC(N)c1nnc(-c2cc(F)c(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H10F2N4O3/c1-2-8(14)11-16-15-10(20-11)5-3-6(12)7(13)4-9(5)17(18)19/h3-4,8H,2,14H2,1H3
InChIKeyWMIDWTJOKBSYQD-UHFFFAOYSA-N
XLogP2.33
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55124349
ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960759
2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 114771632
2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62163430
1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 62859116
3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136725
1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 104633586
1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 107122801
2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842474
(1R)-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 131159061
1-(4-fluoro-3-nitrophenyl)propan-1-amine
CID 55272353
N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62164281

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of 1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 62857756) is 1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for 1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is CCC(N)c1nnc(-c2cc(F)c(F)cc2[N+](=O)[O-])o1.
What is the InChIKey of 1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is WMIDWTJOKBSYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O3/c1-2-8(14)11-16-15-10(20-11)5-3-6(12)7(13)4-9(5)17(18)19/h3-4,8H,2,14H2,1H3.
What are the key properties of 1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 284.22 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 62857756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).