CID 123329918

C6H3BF3N — CID 123329918

IUPAC—
SMILES[B]c1cncc(C(F)(F)F)c1
InChIInChI=1S/C6H3BF3N/c7-5-1-4(2-11-3-5)6(8,9)10/h1-3H
InChIKeyTXKZWYMNTOJAIW-UHFFFAOYSA-N
MW156.90 g/mol
LogP0.89
Rot. Bonds

About CID 123329918

CID 123329918 (PubChem CID 123329918) has the molecular formula C6H3BF3N and a molecular weight of 156.90 g/mol.

Molecular Properties

Compound NameCID 123329918
PubChem CID123329918
Molecular FormulaC6H3BF3N
Molecular Weight156.90 g/mol
Exact Mass157.03
IUPAC Name—
SMILES[B]c1cncc(C(F)(F)F)c1
InChIInChI=1S/C6H3BF3N/c7-5-1-4(2-11-3-5)6(8,9)10/h1-3H
InChIKeyTXKZWYMNTOJAIW-UHFFFAOYSA-N
XLogP0.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.90
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 123329918?
The IUPAC name of CID 123329918 (CID 123329918) is not available.
What is the SMILES notation for CID 123329918?
The canonical SMILES for CID 123329918 is [B]c1cncc(C(F)(F)F)c1.
What is the InChIKey of CID 123329918?
The InChIKey is TXKZWYMNTOJAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BF3N/c7-5-1-4(2-11-3-5)6(8,9)10/h1-3H.
What are the key properties of CID 123329918?
CID 123329918 has a molecular weight of 156.90 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123329918 is sourced from PubChem (CID 123329918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).