CID 88916348

C11H16BFO3 — CID 88916348

IUPAC—
SMILES[B][C@@H]1O[C@H](CO)[C@](C)(O)C1(F)C=C=C(C)C
InChIInChI=1S/C11H16BFO3/c1-7(2)4-5-11(13)9(12)16-8(6-14)10(11,3)15/h5,8-9,14-15H,6H2,1-3H3/t8-,9-,10+,11?/m1/s1
InChIKeyAQKUGWJVKDBXHX-NFLHVTIKSA-N
MW226.06 g/mol
LogP0.45
Rot. Bonds2

About CID 88916348

CID 88916348 (PubChem CID 88916348) has the molecular formula C11H16BFO3 and a molecular weight of 226.06 g/mol.

Molecular Properties

Compound NameCID 88916348
PubChem CID88916348
Molecular FormulaC11H16BFO3
Molecular Weight226.06 g/mol
Exact Mass226.12
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CO)[C@](C)(O)C1(F)C=C=C(C)C
InChIInChI=1S/C11H16BFO3/c1-7(2)4-5-11(13)9(12)16-8(6-14)10(11,3)15/h5,8-9,14-15H,6H2,1-3H3/t8-,9-,10+,11?/m1/s1
InChIKeyAQKUGWJVKDBXHX-NFLHVTIKSA-N
XLogP0.45
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.06
LogP ≤ 50.45
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 88916348?
The IUPAC name of CID 88916348 (CID 88916348) is not available.
What is the SMILES notation for CID 88916348?
The canonical SMILES for CID 88916348 is [B][C@@H]1O[C@H](CO)[C@](C)(O)C1(F)C=C=C(C)C.
What is the InChIKey of CID 88916348?
The InChIKey is AQKUGWJVKDBXHX-NFLHVTIKSA-N. The full InChI is InChI=1S/C11H16BFO3/c1-7(2)4-5-11(13)9(12)16-8(6-14)10(11,3)15/h5,8-9,14-15H,6H2,1-3H3/t8-,9-,10+,11?/m1/s1.
What are the key properties of CID 88916348?
CID 88916348 has a molecular weight of 226.06 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88916348 is sourced from PubChem (CID 88916348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).