CID 67927486

C26H32BClF3N2 — CID 67927486

IUPAC—
SMILESCCCCCCCCn1cncc1C.FC(F)(F)c1cccc(C[B]c2ccccc2Cl)c1
InChIInChI=1S/C14H10BClF3.C12H22N2/c16-13-7-2-1-6-12(13)15-9-10-4-3-5-11(8-10)14(17,18)19;1-3-4-5-6-7-8-9-14-11-13-10-12(14)2/h1-8H,9H2;10-11H,3-9H2,1-2H3
InChIKeyZLXXDIFITSOLPC-UHFFFAOYSA-N
MW475.82 g/mol
LogP7.44
Rot. Bonds10

About CID 67927486

CID 67927486 (PubChem CID 67927486) has the molecular formula C26H32BClF3N2 and a molecular weight of 475.82 g/mol.

Molecular Properties

Compound NameCID 67927486
PubChem CID67927486
Molecular FormulaC26H32BClF3N2
Molecular Weight475.82 g/mol
Exact Mass475.23
IUPAC Name—
SMILESCCCCCCCCn1cncc1C.FC(F)(F)c1cccc(C[B]c2ccccc2Cl)c1
InChIInChI=1S/C14H10BClF3.C12H22N2/c16-13-7-2-1-6-12(13)15-9-10-4-3-5-11(8-10)14(17,18)19;1-3-4-5-6-7-8-9-14-11-13-10-12(14)2/h1-8H,9H2;10-11H,3-9H2,1-2H3
InChIKeyZLXXDIFITSOLPC-UHFFFAOYSA-N
XLogP7.44
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.82
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 67927486?
The IUPAC name of CID 67927486 (CID 67927486) is not available.
What is the SMILES notation for CID 67927486?
The canonical SMILES for CID 67927486 is CCCCCCCCn1cncc1C.FC(F)(F)c1cccc(C[B]c2ccccc2Cl)c1.
What is the InChIKey of CID 67927486?
The InChIKey is ZLXXDIFITSOLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BClF3.C12H22N2/c16-13-7-2-1-6-12(13)15-9-10-4-3-5-11(8-10)14(17,18)19;1-3-4-5-6-7-8-9-14-11-13-10-12(14)2/h1-8H,9H2;10-11H,3-9H2,1-2H3.
What are the key properties of CID 67927486?
CID 67927486 has a molecular weight of 475.82 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67927486 is sourced from PubChem (CID 67927486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).