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

C12H13FN4O3 — CID 106416358

IUPACN-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc(CCNCc2cc(F)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H13FN4O3/c1-8-15-12(20-16-8)2-3-14-7-9-4-10(13)6-11(5-9)17(18)19/h4-6,14H,2-3,7H2,1H3
InChIKeyKTHQOKAXEJHNDG-UHFFFAOYSA-N
MW280.26 g/mol
LogP1.76
Rot. Bonds6

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

N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 106416358) has the molecular formula C12H13FN4O3 and a molecular weight of 280.26 g/mol. Its IUPAC name is N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID106416358
Molecular FormulaC12H13FN4O3
Molecular Weight280.26 g/mol
Exact Mass280.10
IUPAC NameN-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc(CCNCc2cc(F)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H13FN4O3/c1-8-15-12(20-16-8)2-3-14-7-9-4-10(13)6-11(5-9)17(18)19/h4-6,14H,2-3,7H2,1H3
InChIKeyKTHQOKAXEJHNDG-UHFFFAOYSA-N
XLogP1.76
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103851591
N-[(3-fluoro-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417180
3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417301
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 103647935
N-[(4-fluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648024
N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417109
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689
N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 112646667
2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline
CID 104917386
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 112646763
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]ethanamine
CID 119123017

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (CID 106416358) is N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is Cc1noc(CCNCc2cc(F)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is KTHQOKAXEJHNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O3/c1-8-15-12(20-16-8)2-3-14-7-9-4-10(13)6-11(5-9)17(18)19/h4-6,14H,2-3,7H2,1H3.
What are the key properties of N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 280.26 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 106416358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).