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

C11H10F2N4O3 — CID 107122762

IUPAC1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCC(N)Cc1noc(-c2cc(F)cc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C11H10F2N4O3/c1-5(14)2-9-15-11(20-16-9)7-3-6(12)4-8(10(7)13)17(18)19/h3-5H,2,14H2,1H3
InChIKeyFPGAAHXDIKSOOM-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.81
Rot. Bonds4

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

1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (PubChem CID 107122762) has the molecular formula C11H10F2N4O3 and a molecular weight of 284.22 g/mol. Its IUPAC name is 1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine.

Molecular Properties

Compound Name1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
PubChem CID107122762
Molecular FormulaC11H10F2N4O3
Molecular Weight284.22 g/mol
Exact Mass284.07
IUPAC Name1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCC(N)Cc1noc(-c2cc(F)cc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C11H10F2N4O3/c1-5(14)2-9-15-11(20-16-9)7-3-6(12)4-8(10(7)13)17(18)19/h3-5H,2,14H2,1H3
InChIKeyFPGAAHXDIKSOOM-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
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

4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride
CID 120866008
1-[5-(2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 62651230
3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole
CID 107122764
1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 55101679
1-[5-(5-fluoro-3-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868947
1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104784397
1-[5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 63190077
1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 62660245
1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 65463046
5-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one
CID 136812636
1-[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865521
4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 54924496

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The IUPAC name of 1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (CID 107122762) is 1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine.
What is the SMILES notation for 1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The canonical SMILES for 1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine is CC(N)Cc1noc(-c2cc(F)cc([N+](=O)[O-])c2F)n1.
What is the InChIKey of 1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The InChIKey is FPGAAHXDIKSOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O3/c1-5(14)2-9-15-11(20-16-9)7-3-6(12)4-8(10(7)13)17(18)19/h3-5H,2,14H2,1H3.
What are the key properties of 1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine has a molecular weight of 284.22 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine is sourced from PubChem (CID 107122762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).