CID 89263528

C12H12BF — CID 89263528

IUPAC—
SMILES[B]CCCC1=CCc2ccc(F)cc21
InChIInChI=1S/C12H12BF/c13-7-1-2-9-3-4-10-5-6-11(14)8-12(9)10/h3,5-6,8H,1-2,4,7H2
InChIKeyPJTBSQAQJKNFMQ-UHFFFAOYSA-N
MW186.04 g/mol
LogP3.13
Rot. Bonds3

About CID 89263528

CID 89263528 (PubChem CID 89263528) has the molecular formula C12H12BF and a molecular weight of 186.04 g/mol.

Molecular Properties

Compound NameCID 89263528
PubChem CID89263528
Molecular FormulaC12H12BF
Molecular Weight186.04 g/mol
Exact Mass186.10
IUPAC Name—
SMILES[B]CCCC1=CCc2ccc(F)cc21
InChIInChI=1S/C12H12BF/c13-7-1-2-9-3-4-10-5-6-11(14)8-12(9)10/h3,5-6,8H,1-2,4,7H2
InChIKeyPJTBSQAQJKNFMQ-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.04
LogP ≤ 53.13
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 89263528?
The IUPAC name of CID 89263528 (CID 89263528) is not available.
What is the SMILES notation for CID 89263528?
The canonical SMILES for CID 89263528 is [B]CCCC1=CCc2ccc(F)cc21.
What is the InChIKey of CID 89263528?
The InChIKey is PJTBSQAQJKNFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BF/c13-7-1-2-9-3-4-10-5-6-11(14)8-12(9)10/h3,5-6,8H,1-2,4,7H2.
What are the key properties of CID 89263528?
CID 89263528 has a molecular weight of 186.04 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89263528 is sourced from PubChem (CID 89263528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).