CID 156818597

C12H16B2FNO — CID 156818597

IUPAC—
SMILESCC.[B]C1([B])OCc2ncc(C)cc2C1(C)F
InChIInChI=1S/C10H10B2FNO.C2H6/c1-6-3-7-8(14-4-6)5-15-10(11,12)9(7,2)13;1-2/h3-4H,5H2,1-2H3;1-2H3
InChIKeyCEBASEABLAZOAT-UHFFFAOYSA-N
MW230.89 g/mol
LogP2.12
Rot. Bonds

About CID 156818597

CID 156818597 (PubChem CID 156818597) has the molecular formula C12H16B2FNO and a molecular weight of 230.89 g/mol.

Molecular Properties

Compound NameCID 156818597
PubChem CID156818597
Molecular FormulaC12H16B2FNO
Molecular Weight230.89 g/mol
Exact Mass231.14
IUPAC Name—
SMILESCC.[B]C1([B])OCc2ncc(C)cc2C1(C)F
InChIInChI=1S/C10H10B2FNO.C2H6/c1-6-3-7-8(14-4-6)5-15-10(11,12)9(7,2)13;1-2/h3-4H,5H2,1-2H3;1-2H3
InChIKeyCEBASEABLAZOAT-UHFFFAOYSA-N
XLogP2.12
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.89
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 156818597?
The IUPAC name of CID 156818597 (CID 156818597) is not available.
What is the SMILES notation for CID 156818597?
The canonical SMILES for CID 156818597 is CC.[B]C1([B])OCc2ncc(C)cc2C1(C)F.
What is the InChIKey of CID 156818597?
The InChIKey is CEBASEABLAZOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10B2FNO.C2H6/c1-6-3-7-8(14-4-6)5-15-10(11,12)9(7,2)13;1-2/h3-4H,5H2,1-2H3;1-2H3.
What are the key properties of CID 156818597?
CID 156818597 has a molecular weight of 230.89 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156818597 is sourced from PubChem (CID 156818597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).