N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine

C19H17FN4O3 — CID 55828151

IUPACN-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1cccc(-c2noc(CN(Cc3cccc(F)c3)C3CC3)n2)c1
InChIInChI=1S/C19H17FN4O3/c20-15-5-1-3-13(9-15)11-23(16-7-8-16)12-18-21-19(22-27-18)14-4-2-6-17(10-14)24(25)26/h1-6,9-10,16H,7-8,11-12H2
InChIKeyUCFHTXGXNAWITR-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.95
Rot. Bonds7

About N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine

N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine (PubChem CID 55828151) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
PubChem CID55828151
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC NameN-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1cccc(-c2noc(CN(Cc3cccc(F)c3)C3CC3)n2)c1
InChIInChI=1S/C19H17FN4O3/c20-15-5-1-3-13(9-15)11-23(16-7-8-16)12-18-21-19(22-27-18)14-4-2-6-17(10-14)24(25)26/h1-6,9-10,16H,7-8,11-12H2
InChIKeyUCFHTXGXNAWITR-UHFFFAOYSA-N
XLogP3.95
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
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

N-cyclohexyl-3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83290146
1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55828507
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine
CID 97089173
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 60835770
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83290151
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3-fluorophenyl)methyl]cyclopropanamine
CID 120750917
N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 47046033
N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 47049268
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid
CID 60832913
5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43525389
3-(3-nitrophenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 99964177

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine (CID 55828151) is N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine is O=[N+]([O-])c1cccc(-c2noc(CN(Cc3cccc(F)c3)C3CC3)n2)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine?
The InChIKey is UCFHTXGXNAWITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c20-15-5-1-3-13(9-15)11-23(16-7-8-16)12-18-21-19(22-27-18)14-4-2-6-17(10-14)24(25)26/h1-6,9-10,16H,7-8,11-12H2.
What are the key properties of N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine?
N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine has a molecular weight of 368.37 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 55828151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).