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

C13H6F4N4O3 — CID 71575556

IUPACN-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cc(F)cc(C(F)(F)F)c2)ccc2nonc12
InChIInChI=1S/C13H6F4N4O3/c14-7-3-6(13(15,16)17)4-8(5-7)18-10-2-1-9-11(20-24-19-9)12(10)21(22)23/h1-5,18H
InChIKeyFBLSAINZUURAAQ-UHFFFAOYSA-N
MW342.21 g/mol
LogP4.03
Rot. Bonds3

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

N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 71575556) has the molecular formula C13H6F4N4O3 and a molecular weight of 342.21 g/mol. Its IUPAC name is N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID71575556
Molecular FormulaC13H6F4N4O3
Molecular Weight342.21 g/mol
Exact Mass342.04
IUPAC NameN-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cc(F)cc(C(F)(F)F)c2)ccc2nonc12
InChIInChI=1S/C13H6F4N4O3/c14-7-3-6(13(15,16)17)4-8(5-7)18-10-2-1-9-11(20-24-19-9)12(10)21(22)23/h1-5,18H
InChIKeyFBLSAINZUURAAQ-UHFFFAOYSA-N
XLogP4.03
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 54.03
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

5-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine
CID 144629370
methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate
CID 2836637
4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine
CID 2821576
N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3280820
N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 126478981
4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine
CID 21234441
N-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 144870021
5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole
CID 71575345
6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 134094302
5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole
CID 158803345
N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine
CID 3749056
3-chloro-N-(3,5-difluorophenyl)-2-nitroaniline
CID 104838755

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 71575556) is N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(Nc2cc(F)cc(C(F)(F)F)c2)ccc2nonc12.
What is the InChIKey of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is FBLSAINZUURAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4N4O3/c14-7-3-6(13(15,16)17)4-8(5-7)18-10-2-1-9-11(20-24-19-9)12(10)21(22)23/h1-5,18H.
What are the key properties of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 342.21 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 71575556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).