CID 88582392

C22H18BBrFN — CID 88582392

IUPAC—
SMILES[B]c1ccc2c(c1)c1cc(Br)ccc1n2CC(F)CCc1ccccc1
InChIInChI=1S/C22H18BBrFN/c23-16-7-10-21-19(12-16)20-13-17(24)8-11-22(20)26(21)14-18(25)9-6-15-4-2-1-3-5-15/h1-5,7-8,10-13,18H,6,9,14H2
InChIKeyCARDRXVKFLQYNC-UHFFFAOYSA-N
MW406.11 g/mol
LogP5.32
Rot. Bonds5

About CID 88582392

CID 88582392 (PubChem CID 88582392) has the molecular formula C22H18BBrFN and a molecular weight of 406.11 g/mol.

Molecular Properties

Compound NameCID 88582392
PubChem CID88582392
Molecular FormulaC22H18BBrFN
Molecular Weight406.11 g/mol
Exact Mass405.07
IUPAC Name—
SMILES[B]c1ccc2c(c1)c1cc(Br)ccc1n2CC(F)CCc1ccccc1
InChIInChI=1S/C22H18BBrFN/c23-16-7-10-21-19(12-16)20-13-17(24)8-11-22(20)26(21)14-18(25)9-6-15-4-2-1-3-5-15/h1-5,7-8,10-13,18H,6,9,14H2
InChIKeyCARDRXVKFLQYNC-UHFFFAOYSA-N
XLogP5.32
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.11
LogP ≤ 55.32
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 88582392?
The IUPAC name of CID 88582392 (CID 88582392) is not available.
What is the SMILES notation for CID 88582392?
The canonical SMILES for CID 88582392 is [B]c1ccc2c(c1)c1cc(Br)ccc1n2CC(F)CCc1ccccc1.
What is the InChIKey of CID 88582392?
The InChIKey is CARDRXVKFLQYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BBrFN/c23-16-7-10-21-19(12-16)20-13-17(24)8-11-22(20)26(21)14-18(25)9-6-15-4-2-1-3-5-15/h1-5,7-8,10-13,18H,6,9,14H2.
What are the key properties of CID 88582392?
CID 88582392 has a molecular weight of 406.11 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88582392 is sourced from PubChem (CID 88582392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).