CID 87823827

C14H10BF6O — CID 87823827

IUPAC—
SMILESCOc1cc(F)cc(F)c1[B]C1=C(F)C(F)C(C)(F)C=C1F
InChIInChI=1S/C14H10BF6O/c1-14(21)5-8(18)11(12(19)13(14)20)15-10-7(17)3-6(16)4-9(10)22-2/h3-5,13H,1-2H3
InChIKeyXUJJWAMWTDAGHV-UHFFFAOYSA-N
MW319.03 g/mol
LogP3.42
Rot. Bonds3

About CID 87823827

CID 87823827 (PubChem CID 87823827) has the molecular formula C14H10BF6O and a molecular weight of 319.03 g/mol.

Molecular Properties

Compound NameCID 87823827
PubChem CID87823827
Molecular FormulaC14H10BF6O
Molecular Weight319.03 g/mol
Exact Mass319.07
IUPAC Name—
SMILESCOc1cc(F)cc(F)c1[B]C1=C(F)C(F)C(C)(F)C=C1F
InChIInChI=1S/C14H10BF6O/c1-14(21)5-8(18)11(12(19)13(14)20)15-10-7(17)3-6(16)4-9(10)22-2/h3-5,13H,1-2H3
InChIKeyXUJJWAMWTDAGHV-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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Frequently Asked Questions

What is the IUPAC name of CID 87823827?
The IUPAC name of CID 87823827 (CID 87823827) is not available.
What is the SMILES notation for CID 87823827?
The canonical SMILES for CID 87823827 is COc1cc(F)cc(F)c1[B]C1=C(F)C(F)C(C)(F)C=C1F.
What is the InChIKey of CID 87823827?
The InChIKey is XUJJWAMWTDAGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BF6O/c1-14(21)5-8(18)11(12(19)13(14)20)15-10-7(17)3-6(16)4-9(10)22-2/h3-5,13H,1-2H3.
What are the key properties of CID 87823827?
CID 87823827 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 87823827 is sourced from PubChem (CID 87823827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).