CID 158989741

C14H11BBr2F4N2NaO2 — CID 158989741

IUPAC—
SMILESO=C(c1ccc(Br)nc1)C(F)F.OC(c1ccc(Br)nc1)C(F)F.[B].[H-].[Na+]
InChIInChI=1S/C7H6BrF2NO.C7H4BrF2NO.B.Na.H/c2*8-5-2-1-4(3-11-5)6(12)7(9)10;;;/h1-3,6-7,12H;1-3,7H;;;/q;;;+1;-1
InChIKeyKHTMQWRDTARBKN-UHFFFAOYSA-N
MW508.86 g/mol
LogP1.17
Rot. Bonds4

About CID 158989741

CID 158989741 (PubChem CID 158989741) has the molecular formula C14H11BBr2F4N2NaO2 and a molecular weight of 508.86 g/mol.

Molecular Properties

Compound NameCID 158989741
PubChem CID158989741
Molecular FormulaC14H11BBr2F4N2NaO2
Molecular Weight508.86 g/mol
Exact Mass506.91
IUPAC Name—
SMILESO=C(c1ccc(Br)nc1)C(F)F.OC(c1ccc(Br)nc1)C(F)F.[B].[H-].[Na+]
InChIInChI=1S/C7H6BrF2NO.C7H4BrF2NO.B.Na.H/c2*8-5-2-1-4(3-11-5)6(12)7(9)10;;;/h1-3,6-7,12H;1-3,7H;;;/q;;;+1;-1
InChIKeyKHTMQWRDTARBKN-UHFFFAOYSA-N
XLogP1.17
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.86
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158989741?
The IUPAC name of CID 158989741 (CID 158989741) is not available.
What is the SMILES notation for CID 158989741?
The canonical SMILES for CID 158989741 is O=C(c1ccc(Br)nc1)C(F)F.OC(c1ccc(Br)nc1)C(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 158989741?
The InChIKey is KHTMQWRDTARBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF2NO.C7H4BrF2NO.B.Na.H/c2*8-5-2-1-4(3-11-5)6(12)7(9)10;;;/h1-3,6-7,12H;1-3,7H;;;/q;;;+1;-1.
What are the key properties of CID 158989741?
CID 158989741 has a molecular weight of 508.86 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158989741 is sourced from PubChem (CID 158989741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).