CID 177234559

C13H19BFNO2 — CID 177234559

IUPAC—
SMILESCC.[B]Cc1ccc2c(c1F)NC(=O)C(CC)O2.[H][H]
InChIInChI=1S/C11H11BFNO2.C2H6.H2/c1-2-7-11(15)14-10-8(16-7)4-3-6(5-12)9(10)13;1-2;/h3-4,7H,2,5H2,1H3,(H,14,15);1-2H3;1H
InChIKeySDDRGXPGFFAKFP-UHFFFAOYSA-N
MW251.11 g/mol
LogP2.88
Rot. Bonds2

About CID 177234559

CID 177234559 (PubChem CID 177234559) has the molecular formula C13H19BFNO2 and a molecular weight of 251.11 g/mol.

Molecular Properties

Compound NameCID 177234559
PubChem CID177234559
Molecular FormulaC13H19BFNO2
Molecular Weight251.11 g/mol
Exact Mass251.15
IUPAC Name—
SMILESCC.[B]Cc1ccc2c(c1F)NC(=O)C(CC)O2.[H][H]
InChIInChI=1S/C11H11BFNO2.C2H6.H2/c1-2-7-11(15)14-10-8(16-7)4-3-6(5-12)9(10)13;1-2;/h3-4,7H,2,5H2,1H3,(H,14,15);1-2H3;1H
InChIKeySDDRGXPGFFAKFP-UHFFFAOYSA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 52.88
H-Bond Donors ≤ 51
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 177234559?
The IUPAC name of CID 177234559 (CID 177234559) is not available.
What is the SMILES notation for CID 177234559?
The canonical SMILES for CID 177234559 is CC.[B]Cc1ccc2c(c1F)NC(=O)C(CC)O2.[H][H].
What is the InChIKey of CID 177234559?
The InChIKey is SDDRGXPGFFAKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BFNO2.C2H6.H2/c1-2-7-11(15)14-10-8(16-7)4-3-6(5-12)9(10)13;1-2;/h3-4,7H,2,5H2,1H3,(H,14,15);1-2H3;1H.
What are the key properties of CID 177234559?
CID 177234559 has a molecular weight of 251.11 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177234559 is sourced from PubChem (CID 177234559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).