CID 71046587

C14H13BFO — CID 71046587

IUPAC—
SMILESCOc1ccc(F)cc1[B]Cc1ccccc1
InChIInChI=1S/C14H13BFO/c1-17-14-8-7-12(16)9-13(14)15-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyPTGCMFHSRHUFNP-UHFFFAOYSA-N
MW227.07 g/mol
LogP2.36
Rot. Bonds4

About CID 71046587

CID 71046587 (PubChem CID 71046587) has the molecular formula C14H13BFO and a molecular weight of 227.07 g/mol.

Molecular Properties

Compound NameCID 71046587
PubChem CID71046587
Molecular FormulaC14H13BFO
Molecular Weight227.07 g/mol
Exact Mass227.10
IUPAC Name—
SMILESCOc1ccc(F)cc1[B]Cc1ccccc1
InChIInChI=1S/C14H13BFO/c1-17-14-8-7-12(16)9-13(14)15-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyPTGCMFHSRHUFNP-UHFFFAOYSA-N
XLogP2.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.07
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 71046587?
The IUPAC name of CID 71046587 (CID 71046587) is not available.
What is the SMILES notation for CID 71046587?
The canonical SMILES for CID 71046587 is COc1ccc(F)cc1[B]Cc1ccccc1.
What is the InChIKey of CID 71046587?
The InChIKey is PTGCMFHSRHUFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BFO/c1-17-14-8-7-12(16)9-13(14)15-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of CID 71046587?
CID 71046587 has a molecular weight of 227.07 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71046587 is sourced from PubChem (CID 71046587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).