CID 21097811

C14H10BF4O2 — CID 21097811

IUPAC—
SMILESCOc1c(F)cc(F)cc1[B]c1cc(F)cc(F)c1OC
InChIInChI=1S/C14H10BF4O2/c1-20-13-9(3-7(16)5-11(13)18)15-10-4-8(17)6-12(19)14(10)21-2/h3-6H,1-2H3
InChIKeyYVZIACCJVLWSFF-UHFFFAOYSA-N
MW297.04 g/mol
LogP1.92
Rot. Bonds4

About CID 21097811

CID 21097811 (PubChem CID 21097811) has the molecular formula C14H10BF4O2 and a molecular weight of 297.04 g/mol.

Molecular Properties

Compound NameCID 21097811
PubChem CID21097811
Molecular FormulaC14H10BF4O2
Molecular Weight297.04 g/mol
Exact Mass297.07
IUPAC Name—
SMILESCOc1c(F)cc(F)cc1[B]c1cc(F)cc(F)c1OC
InChIInChI=1S/C14H10BF4O2/c1-20-13-9(3-7(16)5-11(13)18)15-10-4-8(17)6-12(19)14(10)21-2/h3-6H,1-2H3
InChIKeyYVZIACCJVLWSFF-UHFFFAOYSA-N
XLogP1.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.04
LogP ≤ 51.92
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 21097811?
The IUPAC name of CID 21097811 (CID 21097811) is not available.
What is the SMILES notation for CID 21097811?
The canonical SMILES for CID 21097811 is COc1c(F)cc(F)cc1[B]c1cc(F)cc(F)c1OC.
What is the InChIKey of CID 21097811?
The InChIKey is YVZIACCJVLWSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BF4O2/c1-20-13-9(3-7(16)5-11(13)18)15-10-4-8(17)6-12(19)14(10)21-2/h3-6H,1-2H3.
What are the key properties of CID 21097811?
CID 21097811 has a molecular weight of 297.04 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21097811 is sourced from PubChem (CID 21097811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).