CID 163565993

C7H8BF3N2O — CID 163565993

IUPAC—
SMILES[B]c1[nH]nc(C(F)(F)F)c1C(C)(C)O
InChIInChI=1S/C7H8BF3N2O/c1-6(2,14)3-4(7(9,10)11)12-13-5(3)8/h14H,1-2H3,(H,12,13)
InChIKeyVUXAEBAZZIKJSI-UHFFFAOYSA-N
MW203.96 g/mol
LogP0.45
Rot. Bonds1

About CID 163565993

CID 163565993 (PubChem CID 163565993) has the molecular formula C7H8BF3N2O and a molecular weight of 203.96 g/mol.

Molecular Properties

Compound NameCID 163565993
PubChem CID163565993
Molecular FormulaC7H8BF3N2O
Molecular Weight203.96 g/mol
Exact Mass204.07
IUPAC Name—
SMILES[B]c1[nH]nc(C(F)(F)F)c1C(C)(C)O
InChIInChI=1S/C7H8BF3N2O/c1-6(2,14)3-4(7(9,10)11)12-13-5(3)8/h14H,1-2H3,(H,12,13)
InChIKeyVUXAEBAZZIKJSI-UHFFFAOYSA-N
XLogP0.45
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.96
LogP ≤ 50.45
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 163565993?
The IUPAC name of CID 163565993 (CID 163565993) is not available.
What is the SMILES notation for CID 163565993?
The canonical SMILES for CID 163565993 is [B]c1[nH]nc(C(F)(F)F)c1C(C)(C)O.
What is the InChIKey of CID 163565993?
The InChIKey is VUXAEBAZZIKJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BF3N2O/c1-6(2,14)3-4(7(9,10)11)12-13-5(3)8/h14H,1-2H3,(H,12,13).
What are the key properties of CID 163565993?
CID 163565993 has a molecular weight of 203.96 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163565993 is sourced from PubChem (CID 163565993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).