CID 163740484

C21H19BFNO2 — CID 163740484

IUPAC—
SMILES[B]c1c(OCc2ccc(F)cc2)cc(C)n(-c2c(C)cccc2C)c1=O
InChIInChI=1S/C21H19BFNO2/c1-13-5-4-6-14(2)20(13)24-15(3)11-18(19(22)21(24)25)26-12-16-7-9-17(23)10-8-16/h4-11H,12H2,1-3H3
InChIKeyXRHYGOGDERCAOQ-UHFFFAOYSA-N
MW347.20 g/mol
LogP3.27
Rot. Bonds4

About CID 163740484

CID 163740484 (PubChem CID 163740484) has the molecular formula C21H19BFNO2 and a molecular weight of 347.20 g/mol.

Molecular Properties

Compound NameCID 163740484
PubChem CID163740484
Molecular FormulaC21H19BFNO2
Molecular Weight347.20 g/mol
Exact Mass347.15
IUPAC Name—
SMILES[B]c1c(OCc2ccc(F)cc2)cc(C)n(-c2c(C)cccc2C)c1=O
InChIInChI=1S/C21H19BFNO2/c1-13-5-4-6-14(2)20(13)24-15(3)11-18(19(22)21(24)25)26-12-16-7-9-17(23)10-8-16/h4-11H,12H2,1-3H3
InChIKeyXRHYGOGDERCAOQ-UHFFFAOYSA-N
XLogP3.27
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 163740484?
The IUPAC name of CID 163740484 (CID 163740484) is not available.
What is the SMILES notation for CID 163740484?
The canonical SMILES for CID 163740484 is [B]c1c(OCc2ccc(F)cc2)cc(C)n(-c2c(C)cccc2C)c1=O.
What is the InChIKey of CID 163740484?
The InChIKey is XRHYGOGDERCAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BFNO2/c1-13-5-4-6-14(2)20(13)24-15(3)11-18(19(22)21(24)25)26-12-16-7-9-17(23)10-8-16/h4-11H,12H2,1-3H3.
What are the key properties of CID 163740484?
CID 163740484 has a molecular weight of 347.20 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163740484 is sourced from PubChem (CID 163740484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).