CID 89010855

C16H12BF3N4OS — CID 89010855

IUPAC—
SMILES[B]c1cnc2cc(C(=O)N3CCc4sc(C(F)(F)F)cc4C3C)nn2c1
InChIInChI=1S/C16H12BF3N4OS/c1-8-10-4-13(16(18,19)20)26-12(10)2-3-23(8)15(25)11-5-14-21-6-9(17)7-24(14)22-11/h4-8H,2-3H2,1H3
InChIKeyQTBSGOFHJYWGKJ-UHFFFAOYSA-N
MW376.17 g/mol
LogP2.36
Rot. Bonds1

About CID 89010855

CID 89010855 (PubChem CID 89010855) has the molecular formula C16H12BF3N4OS and a molecular weight of 376.17 g/mol.

Molecular Properties

Compound NameCID 89010855
PubChem CID89010855
Molecular FormulaC16H12BF3N4OS
Molecular Weight376.17 g/mol
Exact Mass376.08
IUPAC Name—
SMILES[B]c1cnc2cc(C(=O)N3CCc4sc(C(F)(F)F)cc4C3C)nn2c1
InChIInChI=1S/C16H12BF3N4OS/c1-8-10-4-13(16(18,19)20)26-12(10)2-3-23(8)15(25)11-5-14-21-6-9(17)7-24(14)22-11/h4-8H,2-3H2,1H3
InChIKeyQTBSGOFHJYWGKJ-UHFFFAOYSA-N
XLogP2.36
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 89010855?
The IUPAC name of CID 89010855 (CID 89010855) is not available.
What is the SMILES notation for CID 89010855?
The canonical SMILES for CID 89010855 is [B]c1cnc2cc(C(=O)N3CCc4sc(C(F)(F)F)cc4C3C)nn2c1.
What is the InChIKey of CID 89010855?
The InChIKey is QTBSGOFHJYWGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BF3N4OS/c1-8-10-4-13(16(18,19)20)26-12(10)2-3-23(8)15(25)11-5-14-21-6-9(17)7-24(14)22-11/h4-8H,2-3H2,1H3.
What are the key properties of CID 89010855?
CID 89010855 has a molecular weight of 376.17 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89010855 is sourced from PubChem (CID 89010855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).