5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine

C14H10F4N4O — CID 144629385

IUPAC5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine
SMILESNc1c(NCc2ccc(F)cc2C(F)(F)F)ccc2nonc12
InChIInChI=1S/C14H10F4N4O/c15-8-2-1-7(9(5-8)14(16,17)18)6-20-10-3-4-11-13(12(10)19)22-23-21-11/h1-5,20H,6,19H2
InChIKeyQVKPQUAIVNBELN-UHFFFAOYSA-N
MW326.25 g/mol
LogP3.58
Rot. Bonds3

About 5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine

5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine (PubChem CID 144629385) has the molecular formula C14H10F4N4O and a molecular weight of 326.25 g/mol. Its IUPAC name is 5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine
PubChem CID144629385
Molecular FormulaC14H10F4N4O
Molecular Weight326.25 g/mol
Exact Mass326.08
IUPAC Name5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine
SMILESNc1c(NCc2ccc(F)cc2C(F)(F)F)ccc2nonc12
InChIInChI=1S/C14H10F4N4O/c15-8-2-1-7(9(5-8)14(16,17)18)6-20-10-3-4-11-13(12(10)19)22-23-21-11/h1-5,20H,6,19H2
InChIKeyQVKPQUAIVNBELN-UHFFFAOYSA-N
XLogP3.58
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836625
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-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575340
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
N-(2,3-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2904885
N-(3-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 2939045

Frequently Asked Questions

What is the IUPAC name of 5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine?
The IUPAC name of 5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine (CID 144629385) is 5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine.
What is the SMILES notation for 5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine?
The canonical SMILES for 5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine is Nc1c(NCc2ccc(F)cc2C(F)(F)F)ccc2nonc12.
What is the InChIKey of 5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine?
The InChIKey is QVKPQUAIVNBELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N4O/c15-8-2-1-7(9(5-8)14(16,17)18)6-20-10-3-4-11-13(12(10)19)22-23-21-11/h1-5,20H,6,19H2.
What are the key properties of 5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine?
5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine has a molecular weight of 326.25 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine is sourced from PubChem (CID 144629385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).