CID 89189472

C16H16BFO2 — CID 89189472

IUPAC—
SMILES[B]c1ccc(OCC(C)OCc2ccccc2)cc1F
InChIInChI=1S/C16H16BFO2/c1-12(19-11-13-5-3-2-4-6-13)10-20-14-7-8-15(17)16(18)9-14/h2-9,12H,10-11H2,1H3
InChIKeyAMTIHANVDKJNSX-UHFFFAOYSA-N
MW270.11 g/mol
LogP2.60
Rot. Bonds6

About CID 89189472

CID 89189472 (PubChem CID 89189472) has the molecular formula C16H16BFO2 and a molecular weight of 270.11 g/mol.

Molecular Properties

Compound NameCID 89189472
PubChem CID89189472
Molecular FormulaC16H16BFO2
Molecular Weight270.11 g/mol
Exact Mass270.12
IUPAC Name—
SMILES[B]c1ccc(OCC(C)OCc2ccccc2)cc1F
InChIInChI=1S/C16H16BFO2/c1-12(19-11-13-5-3-2-4-6-13)10-20-14-7-8-15(17)16(18)9-14/h2-9,12H,10-11H2,1H3
InChIKeyAMTIHANVDKJNSX-UHFFFAOYSA-N
XLogP2.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 89189472?
The IUPAC name of CID 89189472 (CID 89189472) is not available.
What is the SMILES notation for CID 89189472?
The canonical SMILES for CID 89189472 is [B]c1ccc(OCC(C)OCc2ccccc2)cc1F.
What is the InChIKey of CID 89189472?
The InChIKey is AMTIHANVDKJNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BFO2/c1-12(19-11-13-5-3-2-4-6-13)10-20-14-7-8-15(17)16(18)9-14/h2-9,12H,10-11H2,1H3.
What are the key properties of CID 89189472?
CID 89189472 has a molecular weight of 270.11 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89189472 is sourced from PubChem (CID 89189472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).