CID 165401868

C15H13B2F3O2 — CID 165401868

IUPAC—
SMILESCC.[B]c1c(O)c(F)c([B])c(-c2cc(F)c(C)c(F)c2)c1O
InChIInChI=1S/C13H7B2F3O2.C2H6/c1-4-6(16)2-5(3-7(4)17)8-9(14)11(18)13(20)10(15)12(8)19;1-2/h2-3,19-20H,1H3;1-2H3
InChIKeyLLGQPKJZEZVLSB-UHFFFAOYSA-N
MW303.88 g/mol
LogP2.10
Rot. Bonds1

About CID 165401868

CID 165401868 (PubChem CID 165401868) has the molecular formula C15H13B2F3O2 and a molecular weight of 303.88 g/mol.

Molecular Properties

Compound NameCID 165401868
PubChem CID165401868
Molecular FormulaC15H13B2F3O2
Molecular Weight303.88 g/mol
Exact Mass304.11
IUPAC Name—
SMILESCC.[B]c1c(O)c(F)c([B])c(-c2cc(F)c(C)c(F)c2)c1O
InChIInChI=1S/C13H7B2F3O2.C2H6/c1-4-6(16)2-5(3-7(4)17)8-9(14)11(18)13(20)10(15)12(8)19;1-2/h2-3,19-20H,1H3;1-2H3
InChIKeyLLGQPKJZEZVLSB-UHFFFAOYSA-N
XLogP2.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.88
LogP ≤ 52.10
H-Bond Donors ≤ 52
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 165401868?
The IUPAC name of CID 165401868 (CID 165401868) is not available.
What is the SMILES notation for CID 165401868?
The canonical SMILES for CID 165401868 is CC.[B]c1c(O)c(F)c([B])c(-c2cc(F)c(C)c(F)c2)c1O.
What is the InChIKey of CID 165401868?
The InChIKey is LLGQPKJZEZVLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7B2F3O2.C2H6/c1-4-6(16)2-5(3-7(4)17)8-9(14)11(18)13(20)10(15)12(8)19;1-2/h2-3,19-20H,1H3;1-2H3.
What are the key properties of CID 165401868?
CID 165401868 has a molecular weight of 303.88 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165401868 is sourced from PubChem (CID 165401868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).