CID 87823545

C14H9BF4O — CID 87823545

IUPAC—
SMILES[B]c1c(F)cc(-c2cc(F)cc(F)c2C)c(OC)c1F
InChIInChI=1S/C14H9BF4O/c1-6-8(3-7(16)4-10(6)17)9-5-11(18)12(15)13(19)14(9)20-2/h3-5H,1-2H3
InChIKeyWXXFFRFZSHQEMQ-UHFFFAOYSA-N
MW280.03 g/mol
LogP3.02
Rot. Bonds2

About CID 87823545

CID 87823545 (PubChem CID 87823545) has the molecular formula C14H9BF4O and a molecular weight of 280.03 g/mol.

Molecular Properties

Compound NameCID 87823545
PubChem CID87823545
Molecular FormulaC14H9BF4O
Molecular Weight280.03 g/mol
Exact Mass280.07
IUPAC Name—
SMILES[B]c1c(F)cc(-c2cc(F)cc(F)c2C)c(OC)c1F
InChIInChI=1S/C14H9BF4O/c1-6-8(3-7(16)4-10(6)17)9-5-11(18)12(15)13(19)14(9)20-2/h3-5H,1-2H3
InChIKeyWXXFFRFZSHQEMQ-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.03
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 87823545 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 87823545?
The IUPAC name of CID 87823545 (CID 87823545) is not available.
What is the SMILES notation for CID 87823545?
The canonical SMILES for CID 87823545 is [B]c1c(F)cc(-c2cc(F)cc(F)c2C)c(OC)c1F.
What is the InChIKey of CID 87823545?
The InChIKey is WXXFFRFZSHQEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BF4O/c1-6-8(3-7(16)4-10(6)17)9-5-11(18)12(15)13(19)14(9)20-2/h3-5H,1-2H3.
What are the key properties of CID 87823545?
CID 87823545 has a molecular weight of 280.03 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87823545 is sourced from PubChem (CID 87823545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).