CID 88916340

C9H12BFO3 — CID 88916340

IUPAC—
SMILES[B][C@@H]1O[C@H](CO)[C@](C)(O)C1(F)C=C=C
InChIInChI=1S/C9H12BFO3/c1-3-4-9(11)7(10)14-6(5-12)8(9,2)13/h4,6-7,12-13H,1,5H2,2H3/t6-,7-,8+,9?/m1/s1
InChIKeyXZFFGVKQFRRZKU-JSXQXQAOSA-N
MW198.00 g/mol
LogP-0.33
Rot. Bonds2

About CID 88916340

CID 88916340 (PubChem CID 88916340) has the molecular formula C9H12BFO3 and a molecular weight of 198.00 g/mol.

Molecular Properties

Compound NameCID 88916340
PubChem CID88916340
Molecular FormulaC9H12BFO3
Molecular Weight198.00 g/mol
Exact Mass198.09
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CO)[C@](C)(O)C1(F)C=C=C
InChIInChI=1S/C9H12BFO3/c1-3-4-9(11)7(10)14-6(5-12)8(9,2)13/h4,6-7,12-13H,1,5H2,2H3/t6-,7-,8+,9?/m1/s1
InChIKeyXZFFGVKQFRRZKU-JSXQXQAOSA-N
XLogP-0.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.00
LogP ≤ 5-0.33
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 88916340?
The IUPAC name of CID 88916340 (CID 88916340) is not available.
What is the SMILES notation for CID 88916340?
The canonical SMILES for CID 88916340 is [B][C@@H]1O[C@H](CO)[C@](C)(O)C1(F)C=C=C.
What is the InChIKey of CID 88916340?
The InChIKey is XZFFGVKQFRRZKU-JSXQXQAOSA-N. The full InChI is InChI=1S/C9H12BFO3/c1-3-4-9(11)7(10)14-6(5-12)8(9,2)13/h4,6-7,12-13H,1,5H2,2H3/t6-,7-,8+,9?/m1/s1.
What are the key properties of CID 88916340?
CID 88916340 has a molecular weight of 198.00 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88916340 is sourced from PubChem (CID 88916340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).