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

C13H5Cl2F3N4O3 — CID 3807425

IUPAC7-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cc(C(F)(F)F)ccc2Cl)cc(Cl)c2nonc12
InChIInChI=1S/C13H5Cl2F3N4O3/c14-6-2-1-5(13(16,17)18)3-8(6)19-9-4-7(15)10-11(21-25-20-10)12(9)22(23)24/h1-4,19H
InChIKeyYHGALULLPDGAJF-UHFFFAOYSA-N
MW393.11 g/mol
LogP5.20
Rot. Bonds3

About 7-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine

7-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 3807425) has the molecular formula C13H5Cl2F3N4O3 and a molecular weight of 393.11 g/mol. Its IUPAC name is 7-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound Name7-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID3807425
Molecular FormulaC13H5Cl2F3N4O3
Molecular Weight393.11 g/mol
Exact Mass391.97
IUPAC Name7-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cc(C(F)(F)F)ccc2Cl)cc(Cl)c2nonc12
InChIInChI=1S/C13H5Cl2F3N4O3/c14-6-2-1-5(13(16,17)18)3-8(6)19-9-4-7(15)10-11(21-25-20-10)12(9)22(23)24/h1-4,19H
InChIKeyYHGALULLPDGAJF-UHFFFAOYSA-N
XLogP5.20
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.11
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of 7-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 3807425) is 7-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for 7-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for 7-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(Nc2cc(C(F)(F)F)ccc2Cl)cc(Cl)c2nonc12.
What is the InChIKey of 7-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is YHGALULLPDGAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F3N4O3/c14-6-2-1-5(13(16,17)18)3-8(6)19-9-4-7(15)10-11(21-25-20-10)12(9)22(23)24/h1-4,19H.
What are the key properties of 7-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
7-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 393.11 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 3807425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).