CID 166089724

C6H6BF2NOS — CID 166089724

IUPAC—
SMILES[B]Cc1ncc(OCC(F)F)s1
InChIInChI=1S/C6H6BF2NOS/c7-1-5-10-2-6(12-5)11-3-4(8)9/h2,4H,1,3H2
InChIKeyNQDMRUCSQSCZFC-UHFFFAOYSA-N
MW189.00 g/mol
LogP1.46
Rot. Bonds4

About CID 166089724

CID 166089724 (PubChem CID 166089724) has the molecular formula C6H6BF2NOS and a molecular weight of 189.00 g/mol.

Molecular Properties

Compound NameCID 166089724
PubChem CID166089724
Molecular FormulaC6H6BF2NOS
Molecular Weight189.00 g/mol
Exact Mass189.02
IUPAC Name—
SMILES[B]Cc1ncc(OCC(F)F)s1
InChIInChI=1S/C6H6BF2NOS/c7-1-5-10-2-6(12-5)11-3-4(8)9/h2,4H,1,3H2
InChIKeyNQDMRUCSQSCZFC-UHFFFAOYSA-N
XLogP1.46
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.00
LogP ≤ 51.46
H-Bond Donors ≤ 50
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 166089724?
The IUPAC name of CID 166089724 (CID 166089724) is not available.
What is the SMILES notation for CID 166089724?
The canonical SMILES for CID 166089724 is [B]Cc1ncc(OCC(F)F)s1.
What is the InChIKey of CID 166089724?
The InChIKey is NQDMRUCSQSCZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BF2NOS/c7-1-5-10-2-6(12-5)11-3-4(8)9/h2,4H,1,3H2.
What are the key properties of CID 166089724?
CID 166089724 has a molecular weight of 189.00 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166089724 is sourced from PubChem (CID 166089724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).