CID 160720052

C16H17BBr2F2NS — CID 160720052

IUPAC—
SMILESCc1cccc(F)c1C.Fc1cccc(CBr)c1CBr.[B]=NS
InChIInChI=1S/C8H7Br2F.C8H9F.BHNS/c9-4-6-2-1-3-8(11)7(6)5-10;1-6-4-3-5-8(9)7(6)2;1-2-3/h1-3H,4-5H2;3-5H,1-2H3;3H
InChIKeyDAMIKCOHBBMBDT-UHFFFAOYSA-N
MW464.00 g/mol
LogP6.24
Rot. Bonds2

About CID 160720052

CID 160720052 (PubChem CID 160720052) has the molecular formula C16H17BBr2F2NS and a molecular weight of 464.00 g/mol.

Molecular Properties

Compound NameCID 160720052
PubChem CID160720052
Molecular FormulaC16H17BBr2F2NS
Molecular Weight464.00 g/mol
Exact Mass461.95
IUPAC Name—
SMILESCc1cccc(F)c1C.Fc1cccc(CBr)c1CBr.[B]=NS
InChIInChI=1S/C8H7Br2F.C8H9F.BHNS/c9-4-6-2-1-3-8(11)7(6)5-10;1-6-4-3-5-8(9)7(6)2;1-2-3/h1-3H,4-5H2;3-5H,1-2H3;3H
InChIKeyDAMIKCOHBBMBDT-UHFFFAOYSA-N
XLogP6.24
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.00
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160720052?
The IUPAC name of CID 160720052 (CID 160720052) is not available.
What is the SMILES notation for CID 160720052?
The canonical SMILES for CID 160720052 is Cc1cccc(F)c1C.Fc1cccc(CBr)c1CBr.[B]=NS.
What is the InChIKey of CID 160720052?
The InChIKey is DAMIKCOHBBMBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2F.C8H9F.BHNS/c9-4-6-2-1-3-8(11)7(6)5-10;1-6-4-3-5-8(9)7(6)2;1-2-3/h1-3H,4-5H2;3-5H,1-2H3;3H.
What are the key properties of CID 160720052?
CID 160720052 has a molecular weight of 464.00 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160720052 is sourced from PubChem (CID 160720052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).