CID 142461684

C12H5BBrF3 — CID 142461684

IUPAC—
SMILES[B]c1c(F)c(-c2ccccc2)c(F)c(F)c1Br
InChIInChI=1S/C12H5BBrF3/c13-8-9(14)12(17)11(16)7(10(8)15)6-4-2-1-3-5-6/h1-5H
InChIKeyHJXNZHISABGFFM-UHFFFAOYSA-N
MW296.88 g/mol
LogP3.33
Rot. Bonds1

About CID 142461684

CID 142461684 (PubChem CID 142461684) has the molecular formula C12H5BBrF3 and a molecular weight of 296.88 g/mol.

Molecular Properties

Compound NameCID 142461684
PubChem CID142461684
Molecular FormulaC12H5BBrF3
Molecular Weight296.88 g/mol
Exact Mass295.96
IUPAC Name—
SMILES[B]c1c(F)c(-c2ccccc2)c(F)c(F)c1Br
InChIInChI=1S/C12H5BBrF3/c13-8-9(14)12(17)11(16)7(10(8)15)6-4-2-1-3-5-6/h1-5H
InChIKeyHJXNZHISABGFFM-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.88
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 142461684?
The IUPAC name of CID 142461684 (CID 142461684) is not available.
What is the SMILES notation for CID 142461684?
The canonical SMILES for CID 142461684 is [B]c1c(F)c(-c2ccccc2)c(F)c(F)c1Br.
What is the InChIKey of CID 142461684?
The InChIKey is HJXNZHISABGFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BBrF3/c13-8-9(14)12(17)11(16)7(10(8)15)6-4-2-1-3-5-6/h1-5H.
What are the key properties of CID 142461684?
CID 142461684 has a molecular weight of 296.88 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142461684 is sourced from PubChem (CID 142461684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).