CID 162410114

C15H17BF2N3O — CID 162410114

IUPAC—
SMILESCOc1ccc(CC(F)(F)[B-](C#N)c2n(C)cc[n+]2C)cc1
InChIInChI=1S/C15H17BF2N3O/c1-20-8-9-21(2)14(20)16(11-19)15(17,18)10-12-4-6-13(22-3)7-5-12/h4-9H,10H2,1-3H3
InChIKeyQRFUUVGLMMYSLI-UHFFFAOYSA-N
MW304.13 g/mol
LogP1.04
Rot. Bonds5

About CID 162410114

CID 162410114 (PubChem CID 162410114) has the molecular formula C15H17BF2N3O and a molecular weight of 304.13 g/mol.

Molecular Properties

Compound NameCID 162410114
PubChem CID162410114
Molecular FormulaC15H17BF2N3O
Molecular Weight304.13 g/mol
Exact Mass304.14
IUPAC Name—
SMILESCOc1ccc(CC(F)(F)[B-](C#N)c2n(C)cc[n+]2C)cc1
InChIInChI=1S/C15H17BF2N3O/c1-20-8-9-21(2)14(20)16(11-19)15(17,18)10-12-4-6-13(22-3)7-5-12/h4-9H,10H2,1-3H3
InChIKeyQRFUUVGLMMYSLI-UHFFFAOYSA-N
XLogP1.04
TPSA41.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162410114?
The IUPAC name of CID 162410114 (CID 162410114) is not available.
What is the SMILES notation for CID 162410114?
The canonical SMILES for CID 162410114 is COc1ccc(CC(F)(F)[B-](C#N)c2n(C)cc[n+]2C)cc1.
What is the InChIKey of CID 162410114?
The InChIKey is QRFUUVGLMMYSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BF2N3O/c1-20-8-9-21(2)14(20)16(11-19)15(17,18)10-12-4-6-13(22-3)7-5-12/h4-9H,10H2,1-3H3.
What are the key properties of CID 162410114?
CID 162410114 has a molecular weight of 304.13 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162410114 is sourced from PubChem (CID 162410114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).