CID 178141963

C6H4BBrFN — CID 178141963

IUPAC—
SMILES[B]c1nc(C)c(Br)cc1F
InChIInChI=1S/C6H4BBrFN/c1-3-4(8)2-5(9)6(7)10-3/h2H,1H3
InChIKeyOYDIJSYJIPEOOQ-UHFFFAOYSA-N
MW199.82 g/mol
LogP1.09
Rot. Bonds

About CID 178141963

CID 178141963 (PubChem CID 178141963) has the molecular formula C6H4BBrFN and a molecular weight of 199.82 g/mol.

Molecular Properties

Compound NameCID 178141963
PubChem CID178141963
Molecular FormulaC6H4BBrFN
Molecular Weight199.82 g/mol
Exact Mass198.96
IUPAC Name—
SMILES[B]c1nc(C)c(Br)cc1F
InChIInChI=1S/C6H4BBrFN/c1-3-4(8)2-5(9)6(7)10-3/h2H,1H3
InChIKeyOYDIJSYJIPEOOQ-UHFFFAOYSA-N
XLogP1.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.82
LogP ≤ 51.09
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 178141963?
The IUPAC name of CID 178141963 (CID 178141963) is not available.
What is the SMILES notation for CID 178141963?
The canonical SMILES for CID 178141963 is [B]c1nc(C)c(Br)cc1F.
What is the InChIKey of CID 178141963?
The InChIKey is OYDIJSYJIPEOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BBrFN/c1-3-4(8)2-5(9)6(7)10-3/h2H,1H3.
What are the key properties of CID 178141963?
CID 178141963 has a molecular weight of 199.82 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178141963 is sourced from PubChem (CID 178141963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).