CID 162685524

C15H7B2BrClF3O2 — CID 162685524

IUPAC—
SMILES[B]C1([B])Cc2c(Cl)c(Br)cc(-c3ccc(OC(F)(F)F)cc3)c2O1
InChIInChI=1S/C15H7B2BrClF3O2/c16-14(17)6-10-12(19)11(18)5-9(13(10)24-14)7-1-3-8(4-2-7)23-15(20,21)22/h1-5H,6H2
InChIKeyKMNPJBGUTDUFCB-UHFFFAOYSA-N
MW413.19 g/mol
LogP4.59
Rot. Bonds2

About CID 162685524

CID 162685524 (PubChem CID 162685524) has the molecular formula C15H7B2BrClF3O2 and a molecular weight of 413.19 g/mol.

Molecular Properties

Compound NameCID 162685524
PubChem CID162685524
Molecular FormulaC15H7B2BrClF3O2
Molecular Weight413.19 g/mol
Exact Mass411.95
IUPAC Name—
SMILES[B]C1([B])Cc2c(Cl)c(Br)cc(-c3ccc(OC(F)(F)F)cc3)c2O1
InChIInChI=1S/C15H7B2BrClF3O2/c16-14(17)6-10-12(19)11(18)5-9(13(10)24-14)7-1-3-8(4-2-7)23-15(20,21)22/h1-5H,6H2
InChIKeyKMNPJBGUTDUFCB-UHFFFAOYSA-N
XLogP4.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.19
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 162685524?
The IUPAC name of CID 162685524 (CID 162685524) is not available.
What is the SMILES notation for CID 162685524?
The canonical SMILES for CID 162685524 is [B]C1([B])Cc2c(Cl)c(Br)cc(-c3ccc(OC(F)(F)F)cc3)c2O1.
What is the InChIKey of CID 162685524?
The InChIKey is KMNPJBGUTDUFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7B2BrClF3O2/c16-14(17)6-10-12(19)11(18)5-9(13(10)24-14)7-1-3-8(4-2-7)23-15(20,21)22/h1-5H,6H2.
What are the key properties of CID 162685524?
CID 162685524 has a molecular weight of 413.19 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162685524 is sourced from PubChem (CID 162685524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).