CID 87823824

C14H10BF6O — CID 87823824

IUPAC—
SMILESCOc1cc(F)c([B]C2=C(F)C(F)C(C)(F)C=C2F)c(F)c1
InChIInChI=1S/C14H10BF6O/c1-14(21)5-9(18)11(12(19)13(14)20)15-10-7(16)3-6(22-2)4-8(10)17/h3-5,13H,1-2H3
InChIKeyOEMBGGDHWHEMLN-UHFFFAOYSA-N
MW319.03 g/mol
LogP3.42
Rot. Bonds3

About CID 87823824

CID 87823824 (PubChem CID 87823824) has the molecular formula C14H10BF6O and a molecular weight of 319.03 g/mol.

Molecular Properties

Compound NameCID 87823824
PubChem CID87823824
Molecular FormulaC14H10BF6O
Molecular Weight319.03 g/mol
Exact Mass319.07
IUPAC Name—
SMILESCOc1cc(F)c([B]C2=C(F)C(F)C(C)(F)C=C2F)c(F)c1
InChIInChI=1S/C14H10BF6O/c1-14(21)5-9(18)11(12(19)13(14)20)15-10-7(16)3-6(22-2)4-8(10)17/h3-5,13H,1-2H3
InChIKeyOEMBGGDHWHEMLN-UHFFFAOYSA-N
XLogP3.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.03
LogP ≤ 53.42
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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4-Fluorophenetole
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2-Fluorophenetole
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CID 9987

Frequently Asked Questions

What is the IUPAC name of CID 87823824?
The IUPAC name of CID 87823824 (CID 87823824) is not available.
What is the SMILES notation for CID 87823824?
The canonical SMILES for CID 87823824 is COc1cc(F)c([B]C2=C(F)C(F)C(C)(F)C=C2F)c(F)c1.
What is the InChIKey of CID 87823824?
The InChIKey is OEMBGGDHWHEMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BF6O/c1-14(21)5-9(18)11(12(19)13(14)20)15-10-7(16)3-6(22-2)4-8(10)17/h3-5,13H,1-2H3.
What are the key properties of CID 87823824?
CID 87823824 has a molecular weight of 319.03 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87823824 is sourced from PubChem (CID 87823824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).