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

C11H11FN4O3 — CID 106399944

IUPACN-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
SMILESO=[N+]([O-])c1cccc(CNCCc2ncno2)c1F
InChIInChI=1S/C11H11FN4O3/c12-11-8(2-1-3-9(11)16(17)18)6-13-5-4-10-14-7-15-19-10/h1-3,7,13H,4-6H2
InChIKeyHMXYRORPKXXQIE-UHFFFAOYSA-N
MW266.23 g/mol
LogP1.45
Rot. Bonds6

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

N-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 106399944) has the molecular formula C11H11FN4O3 and a molecular weight of 266.23 g/mol. Its IUPAC name is N-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID106399944
Molecular FormulaC11H11FN4O3
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC NameN-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
SMILESO=[N+]([O-])c1cccc(CNCCc2ncno2)c1F
InChIInChI=1S/C11H11FN4O3/c12-11-8(2-1-3-9(11)16(17)18)6-13-5-4-10-14-7-15-19-10/h1-3,7,13H,4-6H2
InChIKeyHMXYRORPKXXQIE-UHFFFAOYSA-N
XLogP1.45
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 51.45
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'}

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Related Compounds

N-[(3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744689
3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]pyridin-2-amine
CID 113253242
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087
N-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744517
4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine
CID 107349368
N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 107348955
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine
CID 107349474
N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106429284
2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349447
2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349466
methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate
CID 106400053
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103821573

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine (CID 106399944) is N-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for N-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine is O=[N+]([O-])c1cccc(CNCCc2ncno2)c1F.
What is the InChIKey of N-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is HMXYRORPKXXQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O3/c12-11-8(2-1-3-9(11)16(17)18)6-13-5-4-10-14-7-15-19-10/h1-3,7,13H,4-6H2.
What are the key properties of N-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
N-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 266.23 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 106399944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).