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

C13H5F3N6O4 — CID 21234441

IUPAC4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)c2nonc2c2nonc12
InChIInChI=1S/C13H5F3N6O4/c14-13(15,16)5-2-1-3-6(4-5)17-10-8-7(18-25-19-8)9-11(21-26-20-9)12(10)22(23)24/h1-4,17H
InChIKeyISELOBSJEZUTPK-UHFFFAOYSA-N
MW366.22 g/mol
LogP3.43
Rot. Bonds3

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

4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine (PubChem CID 21234441) has the molecular formula C13H5F3N6O4 and a molecular weight of 366.22 g/mol. Its IUPAC name is 4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine.

Molecular Properties

Compound Name4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine
PubChem CID21234441
Molecular FormulaC13H5F3N6O4
Molecular Weight366.22 g/mol
Exact Mass366.03
IUPAC Name4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)c2nonc2c2nonc12
InChIInChI=1S/C13H5F3N6O4/c14-13(15,16)5-2-1-3-6(4-5)17-10-8-7(18-25-19-8)9-11(21-26-20-9)12(10)22(23)24/h1-4,17H
InChIKeyISELOBSJEZUTPK-UHFFFAOYSA-N
XLogP3.43
TPSA133.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine
CID 2821576
5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
CID 135585649
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22531903
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575556
N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
CID 22706673
2,6-difluoro-N-[3-(trifluoromethyl)phenyl]aniline
CID 82536810
6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 67339476
6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160
6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 118077827
5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23489205
2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol
CID 3701160

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine?
The IUPAC name of 4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine (CID 21234441) is 4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine.
What is the SMILES notation for 4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine?
The canonical SMILES for 4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine is O=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)c2nonc2c2nonc12.
What is the InChIKey of 4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine?
The InChIKey is ISELOBSJEZUTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F3N6O4/c14-13(15,16)5-2-1-3-6(4-5)17-10-8-7(18-25-19-8)9-11(21-26-20-9)12(10)22(23)24/h1-4,17H.
What are the key properties of 4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine?
4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine has a molecular weight of 366.22 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine is sourced from PubChem (CID 21234441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).