N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine

C14H8F4N4O3 — CID 71575340

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2C(F)(F)F)ccc2nonc12
InChIInChI=1S/C14H8F4N4O3/c15-8-2-1-7(9(5-8)14(16,17)18)6-19-11-4-3-10-12(21-25-20-10)13(11)22(23)24/h1-5,19H,6H2
InChIKeyMSLKJZNCDWDMHK-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.90
Rot. Bonds4

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 71575340) has the molecular formula C14H8F4N4O3 and a molecular weight of 356.24 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID71575340
Molecular FormulaC14H8F4N4O3
Molecular Weight356.24 g/mol
Exact Mass356.05
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2C(F)(F)F)ccc2nonc12
InChIInChI=1S/C14H8F4N4O3/c15-8-2-1-7(9(5-8)14(16,17)18)6-19-11-4-3-10-12(21-25-20-10)13(11)22(23)24/h1-5,19H,6H2
InChIKeyMSLKJZNCDWDMHK-UHFFFAOYSA-N
XLogP3.90
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.90
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-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine
CID 2836600
7-nitro-N-(benzyl)benzofurazan-4-amine
CID 87615
N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836648
N-(2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836625
N-(2,5-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 15999200
4-Nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine
CID 620565
4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine
CID 2836651
N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575229
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575556
N-(3,5-difluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575557
N-benzyl-7-(3,4-dihydroisoquinolin-2(1H)-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3264753
N'-methyl-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-phenylpropane-1,3-diamine
CID 9996532

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 71575340) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(NCc2ccc(F)cc2C(F)(F)F)ccc2nonc12.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is MSLKJZNCDWDMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N4O3/c15-8-2-1-7(9(5-8)14(16,17)18)6-19-11-4-3-10-12(21-25-20-10)13(11)22(23)24/h1-5,19H,6H2.
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 356.24 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 71575340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).