CID 58972016

C7H10BFO3 — CID 58972016

IUPAC—
SMILES[B]C1CC(CC(=O)O)C(O)C1F
InChIInChI=1S/C7H10BFO3/c8-4-1-3(2-5(10)11)7(12)6(4)9/h3-4,6-7,12H,1-2H2,(H,10,11)
InChIKeyHIPPLXSEZLFUSP-UHFFFAOYSA-N
MW171.96 g/mol
LogP0.14
Rot. Bonds2

About CID 58972016

CID 58972016 (PubChem CID 58972016) has the molecular formula C7H10BFO3 and a molecular weight of 171.96 g/mol.

Molecular Properties

Compound NameCID 58972016
PubChem CID58972016
Molecular FormulaC7H10BFO3
Molecular Weight171.96 g/mol
Exact Mass172.07
IUPAC Name—
SMILES[B]C1CC(CC(=O)O)C(O)C1F
InChIInChI=1S/C7H10BFO3/c8-4-1-3(2-5(10)11)7(12)6(4)9/h3-4,6-7,12H,1-2H2,(H,10,11)
InChIKeyHIPPLXSEZLFUSP-UHFFFAOYSA-N
XLogP0.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.96
LogP ≤ 50.14
H-Bond Donors ≤ 52
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 58972016?
The IUPAC name of CID 58972016 (CID 58972016) is not available.
What is the SMILES notation for CID 58972016?
The canonical SMILES for CID 58972016 is [B]C1CC(CC(=O)O)C(O)C1F.
What is the InChIKey of CID 58972016?
The InChIKey is HIPPLXSEZLFUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BFO3/c8-4-1-3(2-5(10)11)7(12)6(4)9/h3-4,6-7,12H,1-2H2,(H,10,11).
What are the key properties of CID 58972016?
CID 58972016 has a molecular weight of 171.96 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58972016 is sourced from PubChem (CID 58972016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).