CID 172596873

C9H12B3F3N2 — CID 172596873

IUPAC—
SMILESCC.[B]C([B])([B])n1cc(C(F)(F)F)nc1CC
InChIInChI=1S/C7H6B3F3N2.C2H6/c1-2-5-14-4(6(11,12)13)3-15(5)7(8,9)10;1-2/h3H,2H2,1H3;1-2H3
InChIKeyAHJOFTBHROOILX-UHFFFAOYSA-N
MW237.64 g/mol
LogP1.56
Rot. Bonds2

About CID 172596873

CID 172596873 (PubChem CID 172596873) has the molecular formula C9H12B3F3N2 and a molecular weight of 237.64 g/mol.

Molecular Properties

Compound NameCID 172596873
PubChem CID172596873
Molecular FormulaC9H12B3F3N2
Molecular Weight237.64 g/mol
Exact Mass238.12
IUPAC Name—
SMILESCC.[B]C([B])([B])n1cc(C(F)(F)F)nc1CC
InChIInChI=1S/C7H6B3F3N2.C2H6/c1-2-5-14-4(6(11,12)13)3-15(5)7(8,9)10;1-2/h3H,2H2,1H3;1-2H3
InChIKeyAHJOFTBHROOILX-UHFFFAOYSA-N
XLogP1.56
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 51.56
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 172596873?
The IUPAC name of CID 172596873 (CID 172596873) is not available.
What is the SMILES notation for CID 172596873?
The canonical SMILES for CID 172596873 is CC.[B]C([B])([B])n1cc(C(F)(F)F)nc1CC.
What is the InChIKey of CID 172596873?
The InChIKey is AHJOFTBHROOILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6B3F3N2.C2H6/c1-2-5-14-4(6(11,12)13)3-15(5)7(8,9)10;1-2/h3H,2H2,1H3;1-2H3.
What are the key properties of CID 172596873?
CID 172596873 has a molecular weight of 237.64 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172596873 is sourced from PubChem (CID 172596873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).