CID 59589259

C7H9BFNO2 — CID 59589259

IUPAC—
SMILES[B]C(=O)N1CCC(C(=O)CF)C1
InChIInChI=1S/C7H9BFNO2/c8-7(12)10-2-1-5(4-10)6(11)3-9/h5H,1-4H2
InChIKeyTTXGBLNIYXBNJT-UHFFFAOYSA-N
MW168.96 g/mol
LogP0.14
Rot. Bonds2

About CID 59589259

CID 59589259 (PubChem CID 59589259) has the molecular formula C7H9BFNO2 and a molecular weight of 168.96 g/mol.

Molecular Properties

Compound NameCID 59589259
PubChem CID59589259
Molecular FormulaC7H9BFNO2
Molecular Weight168.96 g/mol
Exact Mass169.07
IUPAC Name—
SMILES[B]C(=O)N1CCC(C(=O)CF)C1
InChIInChI=1S/C7H9BFNO2/c8-7(12)10-2-1-5(4-10)6(11)3-9/h5H,1-4H2
InChIKeyTTXGBLNIYXBNJT-UHFFFAOYSA-N
XLogP0.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.96
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 59589259?
The IUPAC name of CID 59589259 (CID 59589259) is not available.
What is the SMILES notation for CID 59589259?
The canonical SMILES for CID 59589259 is [B]C(=O)N1CCC(C(=O)CF)C1.
What is the InChIKey of CID 59589259?
The InChIKey is TTXGBLNIYXBNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BFNO2/c8-7(12)10-2-1-5(4-10)6(11)3-9/h5H,1-4H2.
What are the key properties of CID 59589259?
CID 59589259 has a molecular weight of 168.96 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59589259 is sourced from PubChem (CID 59589259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).