CID 71187563

C16H17BF — CID 71187563

IUPAC—
SMILESCC(C)([B]Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H17BF/c1-16(2,14-8-10-15(18)11-9-14)17-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeySOEGNIGRCCWRMO-UHFFFAOYSA-N
MW239.12 g/mol
LogP3.97
Rot. Bonds4

About CID 71187563

CID 71187563 (PubChem CID 71187563) has the molecular formula C16H17BF and a molecular weight of 239.12 g/mol.

Molecular Properties

Compound NameCID 71187563
PubChem CID71187563
Molecular FormulaC16H17BF
Molecular Weight239.12 g/mol
Exact Mass239.14
IUPAC Name—
SMILESCC(C)([B]Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H17BF/c1-16(2,14-8-10-15(18)11-9-14)17-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeySOEGNIGRCCWRMO-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 71187563?
The IUPAC name of CID 71187563 (CID 71187563) is not available.
What is the SMILES notation for CID 71187563?
The canonical SMILES for CID 71187563 is CC(C)([B]Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of CID 71187563?
The InChIKey is SOEGNIGRCCWRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BF/c1-16(2,14-8-10-15(18)11-9-14)17-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3.
What are the key properties of CID 71187563?
CID 71187563 has a molecular weight of 239.12 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71187563 is sourced from PubChem (CID 71187563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).