CID 87824420

C14H9BF5O — CID 87824420

IUPAC—
SMILESCOc1c(F)cc(F)c([B]c2cc(C)c(F)cc2F)c1F
InChIInChI=1S/C14H9BF5O/c1-6-3-7(9(17)4-8(6)16)15-12-10(18)5-11(19)14(21-2)13(12)20/h3-5H,1-2H3
InChIKeyUFWAWVYVQGHVFB-UHFFFAOYSA-N
MW299.03 g/mol
LogP2.35
Rot. Bonds3

About CID 87824420

CID 87824420 (PubChem CID 87824420) has the molecular formula C14H9BF5O and a molecular weight of 299.03 g/mol.

Molecular Properties

Compound NameCID 87824420
PubChem CID87824420
Molecular FormulaC14H9BF5O
Molecular Weight299.03 g/mol
Exact Mass299.07
IUPAC Name—
SMILESCOc1c(F)cc(F)c([B]c2cc(C)c(F)cc2F)c1F
InChIInChI=1S/C14H9BF5O/c1-6-3-7(9(17)4-8(6)16)15-12-10(18)5-11(19)14(21-2)13(12)20/h3-5H,1-2H3
InChIKeyUFWAWVYVQGHVFB-UHFFFAOYSA-N
XLogP2.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.03
LogP ≤ 52.35
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 87824420?
The IUPAC name of CID 87824420 (CID 87824420) is not available.
What is the SMILES notation for CID 87824420?
The canonical SMILES for CID 87824420 is COc1c(F)cc(F)c([B]c2cc(C)c(F)cc2F)c1F.
What is the InChIKey of CID 87824420?
The InChIKey is UFWAWVYVQGHVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BF5O/c1-6-3-7(9(17)4-8(6)16)15-12-10(18)5-11(19)14(21-2)13(12)20/h3-5H,1-2H3.
What are the key properties of CID 87824420?
CID 87824420 has a molecular weight of 299.03 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87824420 is sourced from PubChem (CID 87824420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).