CID 88916357

C8H9BF2O4 — CID 88916357

IUPAC—
SMILES[B][C@@H]1O[C@H](CO)[C@H](O)C1(O)C=C=C(F)F
InChIInChI=1S/C8H9BF2O4/c9-7-8(14,2-1-5(10)11)6(13)4(3-12)15-7/h2,4,6-7,12-14H,3H2/t4-,6+,7-,8?/m1/s1
InChIKeyAOFVYNCZXJSJHO-RQFJETTJSA-N
MW217.96 g/mol
LogP-1.10
Rot. Bonds2

About CID 88916357

CID 88916357 (PubChem CID 88916357) has the molecular formula C8H9BF2O4 and a molecular weight of 217.96 g/mol.

Molecular Properties

Compound NameCID 88916357
PubChem CID88916357
Molecular FormulaC8H9BF2O4
Molecular Weight217.96 g/mol
Exact Mass218.06
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CO)[C@H](O)C1(O)C=C=C(F)F
InChIInChI=1S/C8H9BF2O4/c9-7-8(14,2-1-5(10)11)6(13)4(3-12)15-7/h2,4,6-7,12-14H,3H2/t4-,6+,7-,8?/m1/s1
InChIKeyAOFVYNCZXJSJHO-RQFJETTJSA-N
XLogP-1.10
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.96
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 88916357?
The IUPAC name of CID 88916357 (CID 88916357) is not available.
What is the SMILES notation for CID 88916357?
The canonical SMILES for CID 88916357 is [B][C@@H]1O[C@H](CO)[C@H](O)C1(O)C=C=C(F)F.
What is the InChIKey of CID 88916357?
The InChIKey is AOFVYNCZXJSJHO-RQFJETTJSA-N. The full InChI is InChI=1S/C8H9BF2O4/c9-7-8(14,2-1-5(10)11)6(13)4(3-12)15-7/h2,4,6-7,12-14H,3H2/t4-,6+,7-,8?/m1/s1.
What are the key properties of CID 88916357?
CID 88916357 has a molecular weight of 217.96 g/mol, XLogP of -1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88916357 is sourced from PubChem (CID 88916357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).