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

C13H6ClF3N4O3 — CID 2842377

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ccc2nonc12
InChIInChI=1S/C13H6ClF3N4O3/c14-8-2-1-6(5-7(8)13(15,16)17)18-10-4-3-9-11(20-24-19-9)12(10)21(22)23/h1-5,18H
InChIKeyFXUKXNSGAXJPHR-UHFFFAOYSA-N
MW358.66 g/mol
LogP4.55
Rot. Bonds3

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 2842377) has the molecular formula C13H6ClF3N4O3 and a molecular weight of 358.66 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID2842377
Molecular FormulaC13H6ClF3N4O3
Molecular Weight358.66 g/mol
Exact Mass358.01
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ccc2nonc12
InChIInChI=1S/C13H6ClF3N4O3/c14-8-2-1-6(5-7(8)13(15,16)17)18-10-4-3-9-11(20-24-19-9)12(10)21(22)23/h1-5,18H
InChIKeyFXUKXNSGAXJPHR-UHFFFAOYSA-N
XLogP4.55
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.66
LogP ≤ 54.55
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

N-(3-Chloro-5-Fluorophenyl)-4-Nitro-2,1,3-Benzoxadiazol-5-Amine
CID 70697712
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
HIF-2alpha-IN-3
CID 2836622
4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine
CID 2836651
N-(3-chloro-4-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 46368536
N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575229
N-(3-chlorophenyl)-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine
CID 71575455
N-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575555
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575556
N-(3,4-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575558
N-(3-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 2939045

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 2842377) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ccc2nonc12.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is FXUKXNSGAXJPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N4O3/c14-8-2-1-6(5-7(8)13(15,16)17)18-10-4-3-9-11(20-24-19-9)12(10)21(22)23/h1-5,18H.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 358.66 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 2842377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).