CID 176950583

C11H11BFNO2 — CID 176950583

IUPAC—
SMILES[B]C(O)(O)C(C)(C)c1cc(F)ccc1C#N
InChIInChI=1S/C11H11BFNO2/c1-10(2,11(12,15)16)9-5-8(13)4-3-7(9)6-14/h3-5,15-16H,1-2H3
InChIKeySQVVOBFQJQGTRB-UHFFFAOYSA-N
MW219.02 g/mol
LogP0.78
Rot. Bonds2

About CID 176950583

CID 176950583 (PubChem CID 176950583) has the molecular formula C11H11BFNO2 and a molecular weight of 219.02 g/mol.

Molecular Properties

Compound NameCID 176950583
PubChem CID176950583
Molecular FormulaC11H11BFNO2
Molecular Weight219.02 g/mol
Exact Mass219.09
IUPAC Name—
SMILES[B]C(O)(O)C(C)(C)c1cc(F)ccc1C#N
InChIInChI=1S/C11H11BFNO2/c1-10(2,11(12,15)16)9-5-8(13)4-3-7(9)6-14/h3-5,15-16H,1-2H3
InChIKeySQVVOBFQJQGTRB-UHFFFAOYSA-N
XLogP0.78
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.02
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176950583?
The IUPAC name of CID 176950583 (CID 176950583) is not available.
What is the SMILES notation for CID 176950583?
The canonical SMILES for CID 176950583 is [B]C(O)(O)C(C)(C)c1cc(F)ccc1C#N.
What is the InChIKey of CID 176950583?
The InChIKey is SQVVOBFQJQGTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BFNO2/c1-10(2,11(12,15)16)9-5-8(13)4-3-7(9)6-14/h3-5,15-16H,1-2H3.
What are the key properties of CID 176950583?
CID 176950583 has a molecular weight of 219.02 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176950583 is sourced from PubChem (CID 176950583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).