CID 162408281

C11H9BF4N2 — CID 162408281

IUPAC—
SMILESCn1cc[n+](C)c1[B-]c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H9BF4N2/c1-17-3-4-18(2)11(17)12-8-9(15)6(13)5-7(14)10(8)16/h3-5H,1-2H3
InChIKeyZUDHPNJOURXPFN-UHFFFAOYSA-N
MW256.01 g/mol
LogP0.06
Rot. Bonds2

About CID 162408281

CID 162408281 (PubChem CID 162408281) has the molecular formula C11H9BF4N2 and a molecular weight of 256.01 g/mol.

Molecular Properties

Compound NameCID 162408281
PubChem CID162408281
Molecular FormulaC11H9BF4N2
Molecular Weight256.01 g/mol
Exact Mass256.08
IUPAC Name—
SMILESCn1cc[n+](C)c1[B-]c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H9BF4N2/c1-17-3-4-18(2)11(17)12-8-9(15)6(13)5-7(14)10(8)16/h3-5H,1-2H3
InChIKeyZUDHPNJOURXPFN-UHFFFAOYSA-N
XLogP0.06
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.01
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162408281?
The IUPAC name of CID 162408281 (CID 162408281) is not available.
What is the SMILES notation for CID 162408281?
The canonical SMILES for CID 162408281 is Cn1cc[n+](C)c1[B-]c1c(F)c(F)cc(F)c1F.
What is the InChIKey of CID 162408281?
The InChIKey is ZUDHPNJOURXPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BF4N2/c1-17-3-4-18(2)11(17)12-8-9(15)6(13)5-7(14)10(8)16/h3-5H,1-2H3.
What are the key properties of CID 162408281?
CID 162408281 has a molecular weight of 256.01 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162408281 is sourced from PubChem (CID 162408281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).