4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine

C8H5F3N4O3 — CID 43517302

IUPAC4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1ccc(NCC(F)(F)F)c2nonc12
InChIInChI=1S/C8H5F3N4O3/c9-8(10,11)3-12-4-1-2-5(15(16)17)7-6(4)13-18-14-7/h1-2,12H,3H2
InChIKeyPHQZPTWUKNOZDS-UHFFFAOYSA-N
MW262.15 g/mol
LogP2.11
Rot. Bonds3

About 4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine

4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine (PubChem CID 43517302) has the molecular formula C8H5F3N4O3 and a molecular weight of 262.15 g/mol. Its IUPAC name is 4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
PubChem CID43517302
Molecular FormulaC8H5F3N4O3
Molecular Weight262.15 g/mol
Exact Mass262.03
IUPAC Name4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1ccc(NCC(F)(F)F)c2nonc12
InChIInChI=1S/C8H5F3N4O3/c9-8(10,11)3-12-4-1-2-5(15(16)17)7-6(4)13-18-14-7/h1-2,12H,3H2
InChIKeyPHQZPTWUKNOZDS-UHFFFAOYSA-N
XLogP2.11
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 52.11
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

3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol
CID 62060706
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N,N,2,2-tetramethyl-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)propane-1,3-diamine
CID 43395086
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354
4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395044
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115631520

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine (CID 43517302) is 4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine is O=[N+]([O-])c1ccc(NCC(F)(F)F)c2nonc12.
What is the InChIKey of 4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine?
The InChIKey is PHQZPTWUKNOZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4O3/c9-8(10,11)3-12-4-1-2-5(15(16)17)7-6(4)13-18-14-7/h1-2,12H,3H2.
What are the key properties of 4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine?
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine has a molecular weight of 262.15 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 43517302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).