CID 88572228

C7H12BFO3 — CID 88572228

IUPAC—
SMILES[B][C@@H]1OC(CO)(CO)[C@H](C)C1F
InChIInChI=1S/C7H12BFO3/c1-4-5(9)6(8)12-7(4,2-10)3-11/h4-6,10-11H,2-3H2,1H3/t4-,5?,6-/m1/s1
InChIKeyYAMRSNWQUGKERD-SPWIIUKKSA-N
MW173.98 g/mol
LogP-0.79
Rot. Bonds2

About CID 88572228

CID 88572228 (PubChem CID 88572228) has the molecular formula C7H12BFO3 and a molecular weight of 173.98 g/mol.

Molecular Properties

Compound NameCID 88572228
PubChem CID88572228
Molecular FormulaC7H12BFO3
Molecular Weight173.98 g/mol
Exact Mass174.09
IUPAC Name—
SMILES[B][C@@H]1OC(CO)(CO)[C@H](C)C1F
InChIInChI=1S/C7H12BFO3/c1-4-5(9)6(8)12-7(4,2-10)3-11/h4-6,10-11H,2-3H2,1H3/t4-,5?,6-/m1/s1
InChIKeyYAMRSNWQUGKERD-SPWIIUKKSA-N
XLogP-0.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.98
LogP ≤ 5-0.79
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 88572228?
The IUPAC name of CID 88572228 (CID 88572228) is not available.
What is the SMILES notation for CID 88572228?
The canonical SMILES for CID 88572228 is [B][C@@H]1OC(CO)(CO)[C@H](C)C1F.
What is the InChIKey of CID 88572228?
The InChIKey is YAMRSNWQUGKERD-SPWIIUKKSA-N. The full InChI is InChI=1S/C7H12BFO3/c1-4-5(9)6(8)12-7(4,2-10)3-11/h4-6,10-11H,2-3H2,1H3/t4-,5?,6-/m1/s1.
What are the key properties of CID 88572228?
CID 88572228 has a molecular weight of 173.98 g/mol, XLogP of -0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88572228 is sourced from PubChem (CID 88572228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).