CID 70905331

C17H11BF2N3O2S — CID 70905331

IUPAC—
SMILESC[B]c1cnc(SC(F)(F)C(=O)O)n1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C17H11BF2N3O2S/c1-18-14-9-22-16(26-17(19,20)15(24)25)23(14)13-7-6-10(8-21)11-4-2-3-5-12(11)13/h2-7,9H,1H3,(H,24,25)
InChIKeySTUFNSMXKDTCFZ-UHFFFAOYSA-N
MW370.17 g/mol
LogP3.04
Rot. Bonds5

About CID 70905331

CID 70905331 (PubChem CID 70905331) has the molecular formula C17H11BF2N3O2S and a molecular weight of 370.17 g/mol.

Molecular Properties

Compound NameCID 70905331
PubChem CID70905331
Molecular FormulaC17H11BF2N3O2S
Molecular Weight370.17 g/mol
Exact Mass370.06
IUPAC Name—
SMILESC[B]c1cnc(SC(F)(F)C(=O)O)n1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C17H11BF2N3O2S/c1-18-14-9-22-16(26-17(19,20)15(24)25)23(14)13-7-6-10(8-21)11-4-2-3-5-12(11)13/h2-7,9H,1H3,(H,24,25)
InChIKeySTUFNSMXKDTCFZ-UHFFFAOYSA-N
XLogP3.04
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 53.04
H-Bond Donors ≤ 51
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 70905331?
The IUPAC name of CID 70905331 (CID 70905331) is not available.
What is the SMILES notation for CID 70905331?
The canonical SMILES for CID 70905331 is C[B]c1cnc(SC(F)(F)C(=O)O)n1-c1ccc(C#N)c2ccccc12.
What is the InChIKey of CID 70905331?
The InChIKey is STUFNSMXKDTCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BF2N3O2S/c1-18-14-9-22-16(26-17(19,20)15(24)25)23(14)13-7-6-10(8-21)11-4-2-3-5-12(11)13/h2-7,9H,1H3,(H,24,25).
What are the key properties of CID 70905331?
CID 70905331 has a molecular weight of 370.17 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70905331 is sourced from PubChem (CID 70905331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).