CID 174064096

C11H12B2F3NO2 — CID 174064096

IUPAC—
SMILES[B]C1(C)OB(c2ccnc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C11H12B2F3NO2/c1-9(2)10(3,12)19-13(18-9)7-4-5-17-8(6-7)11(14,15)16/h4-6H,1-3H3
InChIKeyDTXCYJPWAWPYRD-UHFFFAOYSA-N
MW268.84 g/mol
LogP1.51
Rot. Bonds1

About CID 174064096

CID 174064096 (PubChem CID 174064096) has the molecular formula C11H12B2F3NO2 and a molecular weight of 268.84 g/mol.

Molecular Properties

Compound NameCID 174064096
PubChem CID174064096
Molecular FormulaC11H12B2F3NO2
Molecular Weight268.84 g/mol
Exact Mass269.10
IUPAC Name—
SMILES[B]C1(C)OB(c2ccnc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C11H12B2F3NO2/c1-9(2)10(3,12)19-13(18-9)7-4-5-17-8(6-7)11(14,15)16/h4-6H,1-3H3
InChIKeyDTXCYJPWAWPYRD-UHFFFAOYSA-N
XLogP1.51
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.84
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174064096?
The IUPAC name of CID 174064096 (CID 174064096) is not available.
What is the SMILES notation for CID 174064096?
The canonical SMILES for CID 174064096 is [B]C1(C)OB(c2ccnc(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of CID 174064096?
The InChIKey is DTXCYJPWAWPYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12B2F3NO2/c1-9(2)10(3,12)19-13(18-9)7-4-5-17-8(6-7)11(14,15)16/h4-6H,1-3H3.
What are the key properties of CID 174064096?
CID 174064096 has a molecular weight of 268.84 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174064096 is sourced from PubChem (CID 174064096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).