CID 159582084

C13H10B3ClF2N3 — CID 159582084

IUPAC—
SMILESNc1cccc(Cl)c1F.[B][B][B].[C-]#[N+]c1cccc(N)c1F
InChIInChI=1S/C7H5FN2.C6H5ClFN.B3/c1-10-6-4-2-3-5(9)7(6)8;7-4-2-1-3-5(9)6(4)8;1-3-2/h2-4H,9H2;1-3H,9H2;
InChIKeySKZQEDJYYSMIMN-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.88
Rot. Bonds

About CID 159582084

CID 159582084 (PubChem CID 159582084) has the molecular formula C13H10B3ClF2N3 and a molecular weight of 314.13 g/mol.

Molecular Properties

Compound NameCID 159582084
PubChem CID159582084
Molecular FormulaC13H10B3ClF2N3
Molecular Weight314.13 g/mol
Exact Mass314.08
IUPAC Name—
SMILESNc1cccc(Cl)c1F.[B][B][B].[C-]#[N+]c1cccc(N)c1F
InChIInChI=1S/C7H5FN2.C6H5ClFN.B3/c1-10-6-4-2-3-5(9)7(6)8;7-4-2-1-3-5(9)6(4)8;1-3-2/h2-4H,9H2;1-3H,9H2;
InChIKeySKZQEDJYYSMIMN-UHFFFAOYSA-N
XLogP2.88
TPSA56.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 159582084?
The IUPAC name of CID 159582084 (CID 159582084) is not available.
What is the SMILES notation for CID 159582084?
The canonical SMILES for CID 159582084 is Nc1cccc(Cl)c1F.[B][B][B].[C-]#[N+]c1cccc(N)c1F.
What is the InChIKey of CID 159582084?
The InChIKey is SKZQEDJYYSMIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FN2.C6H5ClFN.B3/c1-10-6-4-2-3-5(9)7(6)8;7-4-2-1-3-5(9)6(4)8;1-3-2/h2-4H,9H2;1-3H,9H2;.
What are the key properties of CID 159582084?
CID 159582084 has a molecular weight of 314.13 g/mol, XLogP of 2.88, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159582084 is sourced from PubChem (CID 159582084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).