CID 158122738

C12H17B2F3NO2 — CID 158122738

IUPAC—
SMILESCCCNCC[B]Oc1ccccc1C(F)(F)F.[B]O
InChIInChI=1S/C12H16BF3NO.BHO/c1-2-8-17-9-7-13-18-11-6-4-3-5-10(11)12(14,15)16;1-2/h3-6,17H,2,7-9H2,1H3;2H
InChIKeyPEXDCDJQCFRNRR-UHFFFAOYSA-N
MW285.89 g/mol
LogP2.18
Rot. Bonds7

About CID 158122738

CID 158122738 (PubChem CID 158122738) has the molecular formula C12H17B2F3NO2 and a molecular weight of 285.89 g/mol.

Molecular Properties

Compound NameCID 158122738
PubChem CID158122738
Molecular FormulaC12H17B2F3NO2
Molecular Weight285.89 g/mol
Exact Mass286.14
IUPAC Name—
SMILESCCCNCC[B]Oc1ccccc1C(F)(F)F.[B]O
InChIInChI=1S/C12H16BF3NO.BHO/c1-2-8-17-9-7-13-18-11-6-4-3-5-10(11)12(14,15)16;1-2/h3-6,17H,2,7-9H2,1H3;2H
InChIKeyPEXDCDJQCFRNRR-UHFFFAOYSA-N
XLogP2.18
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.89
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158122738?
The IUPAC name of CID 158122738 (CID 158122738) is not available.
What is the SMILES notation for CID 158122738?
The canonical SMILES for CID 158122738 is CCCNCC[B]Oc1ccccc1C(F)(F)F.[B]O.
What is the InChIKey of CID 158122738?
The InChIKey is PEXDCDJQCFRNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3NO.BHO/c1-2-8-17-9-7-13-18-11-6-4-3-5-10(11)12(14,15)16;1-2/h3-6,17H,2,7-9H2,1H3;2H.
What are the key properties of CID 158122738?
CID 158122738 has a molecular weight of 285.89 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158122738 is sourced from PubChem (CID 158122738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).