2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine

C11H10F2N4O3 — CID 62163430

IUPAC2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNCCc1nnc(-c2cc(F)c(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H10F2N4O3/c1-14-3-2-10-15-16-11(20-10)6-4-7(12)8(13)5-9(6)17(18)19/h4-5,14H,2-3H2,1H3
InChIKeyTZBTZNOCCGDFTK-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.68
Rot. Bonds5

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

2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine (PubChem CID 62163430) has the molecular formula C11H10F2N4O3 and a molecular weight of 284.22 g/mol. Its IUPAC name is 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
PubChem CID62163430
Molecular FormulaC11H10F2N4O3
Molecular Weight284.22 g/mol
Exact Mass284.07
IUPAC Name2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNCCc1nnc(-c2cc(F)c(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H10F2N4O3/c1-14-3-2-10-15-16-11(20-10)6-4-7(12)8(13)5-9(6)17(18)19/h4-5,14H,2-3H2,1H3
InChIKeyTZBTZNOCCGDFTK-UHFFFAOYSA-N
XLogP1.68
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.68
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

3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136725
2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55044064
2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65182991
2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 114771632
1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62857756
ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960759
N-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62163638
2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62162897
3-[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 55039360
N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62162907
N-[[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62137598
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 79773488

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine (CID 62163430) is 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine is CNCCc1nnc(-c2cc(F)c(F)cc2[N+](=O)[O-])o1.
What is the InChIKey of 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The InChIKey is TZBTZNOCCGDFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O3/c1-14-3-2-10-15-16-11(20-10)6-4-7(12)8(13)5-9(6)17(18)19/h4-5,14H,2-3H2,1H3.
What are the key properties of 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine has a molecular weight of 284.22 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 62163430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).