CID 88572239

C8H14BFO3 — CID 88572239

IUPAC—
SMILES[B][C@@H]1O[C@@](CO)(CCO)[C@H](C)C1F
InChIInChI=1S/C8H14BFO3/c1-5-6(10)7(9)13-8(5,4-12)2-3-11/h5-7,11-12H,2-4H2,1H3/t5-,6?,7-,8-/m1/s1
InChIKeyGABCEPLECKUCJW-NIVRMLGLSA-N
MW188.01 g/mol
LogP-0.40
Rot. Bonds3

About CID 88572239

CID 88572239 (PubChem CID 88572239) has the molecular formula C8H14BFO3 and a molecular weight of 188.01 g/mol.

Molecular Properties

Compound NameCID 88572239
PubChem CID88572239
Molecular FormulaC8H14BFO3
Molecular Weight188.01 g/mol
Exact Mass188.10
IUPAC Name—
SMILES[B][C@@H]1O[C@@](CO)(CCO)[C@H](C)C1F
InChIInChI=1S/C8H14BFO3/c1-5-6(10)7(9)13-8(5,4-12)2-3-11/h5-7,11-12H,2-4H2,1H3/t5-,6?,7-,8-/m1/s1
InChIKeyGABCEPLECKUCJW-NIVRMLGLSA-N
XLogP-0.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.01
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 88572239?
The IUPAC name of CID 88572239 (CID 88572239) is not available.
What is the SMILES notation for CID 88572239?
The canonical SMILES for CID 88572239 is [B][C@@H]1O[C@@](CO)(CCO)[C@H](C)C1F.
What is the InChIKey of CID 88572239?
The InChIKey is GABCEPLECKUCJW-NIVRMLGLSA-N. The full InChI is InChI=1S/C8H14BFO3/c1-5-6(10)7(9)13-8(5,4-12)2-3-11/h5-7,11-12H,2-4H2,1H3/t5-,6?,7-,8-/m1/s1.
What are the key properties of CID 88572239?
CID 88572239 has a molecular weight of 188.01 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88572239 is sourced from PubChem (CID 88572239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).