CID 89088339

C8H9BF3N — CID 89088339

IUPAC—
SMILES[B]C/C=C(N)\C=C(/C=C)C(F)(F)F
InChIInChI=1S/C8H9BF3N/c1-2-6(8(10,11)12)5-7(13)3-4-9/h2-3,5H,1,4,13H2/b6-5+,7-3+
InChIKeyDUHKOKKPRGOSQK-SIZYMYPJSA-N
MW186.97 g/mol
LogP2.09
Rot. Bonds3

About CID 89088339

CID 89088339 (PubChem CID 89088339) has the molecular formula C8H9BF3N and a molecular weight of 186.97 g/mol.

Molecular Properties

Compound NameCID 89088339
PubChem CID89088339
Molecular FormulaC8H9BF3N
Molecular Weight186.97 g/mol
Exact Mass187.08
IUPAC Name—
SMILES[B]C/C=C(N)\C=C(/C=C)C(F)(F)F
InChIInChI=1S/C8H9BF3N/c1-2-6(8(10,11)12)5-7(13)3-4-9/h2-3,5H,1,4,13H2/b6-5+,7-3+
InChIKeyDUHKOKKPRGOSQK-SIZYMYPJSA-N
XLogP2.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.97
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89088339?
The IUPAC name of CID 89088339 (CID 89088339) is not available.
What is the SMILES notation for CID 89088339?
The canonical SMILES for CID 89088339 is [B]C/C=C(N)\C=C(/C=C)C(F)(F)F.
What is the InChIKey of CID 89088339?
The InChIKey is DUHKOKKPRGOSQK-SIZYMYPJSA-N. The full InChI is InChI=1S/C8H9BF3N/c1-2-6(8(10,11)12)5-7(13)3-4-9/h2-3,5H,1,4,13H2/b6-5+,7-3+.
What are the key properties of CID 89088339?
CID 89088339 has a molecular weight of 186.97 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89088339 is sourced from PubChem (CID 89088339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).