CID 161065850

C14H16BBrF6N5S — CID 161065850

IUPAC—
SMILESNc1cc(C(F)(F)F)c(Br)cn1.Nc1cc(C(F)(F)F)ccn1.[2H]CC.[B]=NS
InChIInChI=1S/C6H4BrF3N2.C6H5F3N2.C2H6.BHNS/c7-4-2-12-5(11)1-3(4)6(8,9)10;7-6(8,9)4-1-2-11-5(10)3-4;1-2;1-2-3/h1-2H,(H2,11,12);1-3H,(H2,10,11);1-2H3;3H/i;;1D;
InChIKeyFPKDMMKBBIERQL-XZVVQQHRSA-N
MW492.09 g/mol
LogP5.34
Rot. Bonds

About CID 161065850

CID 161065850 (PubChem CID 161065850) has the molecular formula C14H16BBrF6N5S and a molecular weight of 492.09 g/mol.

Molecular Properties

Compound NameCID 161065850
PubChem CID161065850
Molecular FormulaC14H16BBrF6N5S
Molecular Weight492.09 g/mol
Exact Mass491.04
IUPAC Name—
SMILESNc1cc(C(F)(F)F)c(Br)cn1.Nc1cc(C(F)(F)F)ccn1.[2H]CC.[B]=NS
InChIInChI=1S/C6H4BrF3N2.C6H5F3N2.C2H6.BHNS/c7-4-2-12-5(11)1-3(4)6(8,9)10;7-6(8,9)4-1-2-11-5(10)3-4;1-2;1-2-3/h1-2H,(H2,11,12);1-3H,(H2,10,11);1-2H3;3H/i;;1D;
InChIKeyFPKDMMKBBIERQL-XZVVQQHRSA-N
XLogP5.34
TPSA90.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.09
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 161065850?
The IUPAC name of CID 161065850 (CID 161065850) is not available.
What is the SMILES notation for CID 161065850?
The canonical SMILES for CID 161065850 is Nc1cc(C(F)(F)F)c(Br)cn1.Nc1cc(C(F)(F)F)ccn1.[2H]CC.[B]=NS.
What is the InChIKey of CID 161065850?
The InChIKey is FPKDMMKBBIERQL-XZVVQQHRSA-N. The full InChI is InChI=1S/C6H4BrF3N2.C6H5F3N2.C2H6.BHNS/c7-4-2-12-5(11)1-3(4)6(8,9)10;7-6(8,9)4-1-2-11-5(10)3-4;1-2;1-2-3/h1-2H,(H2,11,12);1-3H,(H2,10,11);1-2H3;3H/i;;1D;.
What are the key properties of CID 161065850?
CID 161065850 has a molecular weight of 492.09 g/mol, XLogP of 5.34, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161065850 is sourced from PubChem (CID 161065850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).