CID 90433899

C9H13BFN — CID 90433899

IUPAC—
SMILES[H]/N=C/C([B])=C\C=C(/C)C(C)(C)F
InChIInChI=1S/C9H13BFN/c1-7(9(2,3)11)4-5-8(10)6-12/h4-6,12H,1-3H3/b7-4+,8-5+,12-6+
InChIKeyNBQBXTGZQNTAFB-QMEQSNRCSA-N
MW165.02 g/mol
LogP2.38
Rot. Bonds3

About CID 90433899

CID 90433899 (PubChem CID 90433899) has the molecular formula C9H13BFN and a molecular weight of 165.02 g/mol.

Molecular Properties

Compound NameCID 90433899
PubChem CID90433899
Molecular FormulaC9H13BFN
Molecular Weight165.02 g/mol
Exact Mass165.11
IUPAC Name—
SMILES[H]/N=C/C([B])=C\C=C(/C)C(C)(C)F
InChIInChI=1S/C9H13BFN/c1-7(9(2,3)11)4-5-8(10)6-12/h4-6,12H,1-3H3/b7-4+,8-5+,12-6+
InChIKeyNBQBXTGZQNTAFB-QMEQSNRCSA-N
XLogP2.38
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.02
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90433899?
The IUPAC name of CID 90433899 (CID 90433899) is not available.
What is the SMILES notation for CID 90433899?
The canonical SMILES for CID 90433899 is [H]/N=C/C([B])=C\C=C(/C)C(C)(C)F.
What is the InChIKey of CID 90433899?
The InChIKey is NBQBXTGZQNTAFB-QMEQSNRCSA-N. The full InChI is InChI=1S/C9H13BFN/c1-7(9(2,3)11)4-5-8(10)6-12/h4-6,12H,1-3H3/b7-4+,8-5+,12-6+.
What are the key properties of CID 90433899?
CID 90433899 has a molecular weight of 165.02 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90433899 is sourced from PubChem (CID 90433899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).