CID 89167638

C20H18BFN2O — CID 89167638

IUPAC—
SMILES[B]c1cc(CCc2c(F)cccc2C2=NCCN2)c2oc(C)cc2c1
InChIInChI=1S/C20H18BFN2O/c1-12-9-14-11-15(21)10-13(19(14)25-12)5-6-16-17(3-2-4-18(16)22)20-23-7-8-24-20/h2-4,9-11H,5-8H2,1H3,(H,23,24)
InChIKeyLGWPBLSUAJNEDR-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.81
Rot. Bonds4

About CID 89167638

CID 89167638 (PubChem CID 89167638) has the molecular formula C20H18BFN2O and a molecular weight of 332.19 g/mol.

Molecular Properties

Compound NameCID 89167638
PubChem CID89167638
Molecular FormulaC20H18BFN2O
Molecular Weight332.19 g/mol
Exact Mass332.15
IUPAC Name—
SMILES[B]c1cc(CCc2c(F)cccc2C2=NCCN2)c2oc(C)cc2c1
InChIInChI=1S/C20H18BFN2O/c1-12-9-14-11-15(21)10-13(19(14)25-12)5-6-16-17(3-2-4-18(16)22)20-23-7-8-24-20/h2-4,9-11H,5-8H2,1H3,(H,23,24)
InChIKeyLGWPBLSUAJNEDR-UHFFFAOYSA-N
XLogP2.81
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 89167638?
The IUPAC name of CID 89167638 (CID 89167638) is not available.
What is the SMILES notation for CID 89167638?
The canonical SMILES for CID 89167638 is [B]c1cc(CCc2c(F)cccc2C2=NCCN2)c2oc(C)cc2c1.
What is the InChIKey of CID 89167638?
The InChIKey is LGWPBLSUAJNEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BFN2O/c1-12-9-14-11-15(21)10-13(19(14)25-12)5-6-16-17(3-2-4-18(16)22)20-23-7-8-24-20/h2-4,9-11H,5-8H2,1H3,(H,23,24).
What are the key properties of CID 89167638?
CID 89167638 has a molecular weight of 332.19 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89167638 is sourced from PubChem (CID 89167638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).