CID 89035427

C9H10BF3N2 — CID 89035427

IUPAC—
SMILES[B]Cc1c(CC=C)nc(C(F)(F)F)n1C
InChIInChI=1S/C9H10BF3N2/c1-3-4-6-7(5-10)15(2)8(14-6)9(11,12)13/h3H,1,4-5H2,2H3
InChIKeySTHPAWDWQYVZMR-UHFFFAOYSA-N
MW214.00 g/mol
LogP1.84
Rot. Bonds3

About CID 89035427

CID 89035427 (PubChem CID 89035427) has the molecular formula C9H10BF3N2 and a molecular weight of 214.00 g/mol.

Molecular Properties

Compound NameCID 89035427
PubChem CID89035427
Molecular FormulaC9H10BF3N2
Molecular Weight214.00 g/mol
Exact Mass214.09
IUPAC Name—
SMILES[B]Cc1c(CC=C)nc(C(F)(F)F)n1C
InChIInChI=1S/C9H10BF3N2/c1-3-4-6-7(5-10)15(2)8(14-6)9(11,12)13/h3H,1,4-5H2,2H3
InChIKeySTHPAWDWQYVZMR-UHFFFAOYSA-N
XLogP1.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.00
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89035427?
The IUPAC name of CID 89035427 (CID 89035427) is not available.
What is the SMILES notation for CID 89035427?
The canonical SMILES for CID 89035427 is [B]Cc1c(CC=C)nc(C(F)(F)F)n1C.
What is the InChIKey of CID 89035427?
The InChIKey is STHPAWDWQYVZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BF3N2/c1-3-4-6-7(5-10)15(2)8(14-6)9(11,12)13/h3H,1,4-5H2,2H3.
What are the key properties of CID 89035427?
CID 89035427 has a molecular weight of 214.00 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89035427 is sourced from PubChem (CID 89035427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).