CID 154691522

C15H13BF5N3O2S — CID 154691522

IUPAC—
SMILES[B]c1cnc(-c2ncc(OCC(F)(F)C(F)(F)F)c(=O)n2C)c(SCC)c1
InChIInChI=1S/C15H13BF5N3O2S/c1-3-27-10-4-8(16)5-22-11(10)12-23-6-9(13(25)24(12)2)26-7-14(17,18)15(19,20)21/h4-6H,3,7H2,1-2H3
InChIKeyCVIGFRVZGGDMRJ-UHFFFAOYSA-N
MW405.16 g/mol
LogP2.32
Rot. Bonds6

About CID 154691522

CID 154691522 (PubChem CID 154691522) has the molecular formula C15H13BF5N3O2S and a molecular weight of 405.16 g/mol.

Molecular Properties

Compound NameCID 154691522
PubChem CID154691522
Molecular FormulaC15H13BF5N3O2S
Molecular Weight405.16 g/mol
Exact Mass405.07
IUPAC Name—
SMILES[B]c1cnc(-c2ncc(OCC(F)(F)C(F)(F)F)c(=O)n2C)c(SCC)c1
InChIInChI=1S/C15H13BF5N3O2S/c1-3-27-10-4-8(16)5-22-11(10)12-23-6-9(13(25)24(12)2)26-7-14(17,18)15(19,20)21/h4-6H,3,7H2,1-2H3
InChIKeyCVIGFRVZGGDMRJ-UHFFFAOYSA-N
XLogP2.32
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.16
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 154691522?
The IUPAC name of CID 154691522 (CID 154691522) is not available.
What is the SMILES notation for CID 154691522?
The canonical SMILES for CID 154691522 is [B]c1cnc(-c2ncc(OCC(F)(F)C(F)(F)F)c(=O)n2C)c(SCC)c1.
What is the InChIKey of CID 154691522?
The InChIKey is CVIGFRVZGGDMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BF5N3O2S/c1-3-27-10-4-8(16)5-22-11(10)12-23-6-9(13(25)24(12)2)26-7-14(17,18)15(19,20)21/h4-6H,3,7H2,1-2H3.
What are the key properties of CID 154691522?
CID 154691522 has a molecular weight of 405.16 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154691522 is sourced from PubChem (CID 154691522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).