CID 162575863

C7H8BF3N3 — CID 162575863

IUPAC—
SMILESCC[B]c1cnc(N)nc1C(F)(F)F
InChIInChI=1S/C7H8BF3N3/c1-2-8-4-3-13-6(12)14-5(4)7(9,10)11/h3H,2H2,1H3,(H2,12,13,14)
InChIKeyKHXABXYIODVLMX-UHFFFAOYSA-N
MW201.97 g/mol
LogP0.85
Rot. Bonds2

About CID 162575863

CID 162575863 (PubChem CID 162575863) has the molecular formula C7H8BF3N3 and a molecular weight of 201.97 g/mol.

Molecular Properties

Compound NameCID 162575863
PubChem CID162575863
Molecular FormulaC7H8BF3N3
Molecular Weight201.97 g/mol
Exact Mass202.08
IUPAC Name—
SMILESCC[B]c1cnc(N)nc1C(F)(F)F
InChIInChI=1S/C7H8BF3N3/c1-2-8-4-3-13-6(12)14-5(4)7(9,10)11/h3H,2H2,1H3,(H2,12,13,14)
InChIKeyKHXABXYIODVLMX-UHFFFAOYSA-N
XLogP0.85
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.97
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 162575863?
The IUPAC name of CID 162575863 (CID 162575863) is not available.
What is the SMILES notation for CID 162575863?
The canonical SMILES for CID 162575863 is CC[B]c1cnc(N)nc1C(F)(F)F.
What is the InChIKey of CID 162575863?
The InChIKey is KHXABXYIODVLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BF3N3/c1-2-8-4-3-13-6(12)14-5(4)7(9,10)11/h3H,2H2,1H3,(H2,12,13,14).
What are the key properties of CID 162575863?
CID 162575863 has a molecular weight of 201.97 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162575863 is sourced from PubChem (CID 162575863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).