CID 89035615

C6H5BF3N3O2 — CID 89035615

IUPAC—
SMILES[B]Cc1c([N+](=O)[O-])nc(C(F)(F)F)n1C
InChIInChI=1S/C6H5BF3N3O2/c1-12-3(2-7)4(13(14)15)11-5(12)6(8,9)10/h2H2,1H3
InChIKeyGOVIIKBLQCXBQA-UHFFFAOYSA-N
MW218.93 g/mol
LogP1.02
Rot. Bonds2

About CID 89035615

CID 89035615 (PubChem CID 89035615) has the molecular formula C6H5BF3N3O2 and a molecular weight of 218.93 g/mol.

Molecular Properties

Compound NameCID 89035615
PubChem CID89035615
Molecular FormulaC6H5BF3N3O2
Molecular Weight218.93 g/mol
Exact Mass219.04
IUPAC Name—
SMILES[B]Cc1c([N+](=O)[O-])nc(C(F)(F)F)n1C
InChIInChI=1S/C6H5BF3N3O2/c1-12-3(2-7)4(13(14)15)11-5(12)6(8,9)10/h2H2,1H3
InChIKeyGOVIIKBLQCXBQA-UHFFFAOYSA-N
XLogP1.02
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.93
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 CID 89035615?
The IUPAC name of CID 89035615 (CID 89035615) is not available.
What is the SMILES notation for CID 89035615?
The canonical SMILES for CID 89035615 is [B]Cc1c([N+](=O)[O-])nc(C(F)(F)F)n1C.
What is the InChIKey of CID 89035615?
The InChIKey is GOVIIKBLQCXBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BF3N3O2/c1-12-3(2-7)4(13(14)15)11-5(12)6(8,9)10/h2H2,1H3.
What are the key properties of CID 89035615?
CID 89035615 has a molecular weight of 218.93 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89035615 is sourced from PubChem (CID 89035615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).