CID 87990442

C7H12BFO2 — CID 87990442

IUPAC—
SMILES[B][C@@H]1O[C@H](CO)[C@@H](C)[C@@]1(C)F
InChIInChI=1S/C7H12BFO2/c1-4-5(3-10)11-6(8)7(4,2)9/h4-6,10H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1
InChIKeySKCYNKYBEQJWKN-DBRKOABJSA-N
MW157.98 g/mol
LogP0.24
Rot. Bonds1

About CID 87990442

CID 87990442 (PubChem CID 87990442) has the molecular formula C7H12BFO2 and a molecular weight of 157.98 g/mol.

Molecular Properties

Compound NameCID 87990442
PubChem CID87990442
Molecular FormulaC7H12BFO2
Molecular Weight157.98 g/mol
Exact Mass158.09
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CO)[C@@H](C)[C@@]1(C)F
InChIInChI=1S/C7H12BFO2/c1-4-5(3-10)11-6(8)7(4,2)9/h4-6,10H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1
InChIKeySKCYNKYBEQJWKN-DBRKOABJSA-N
XLogP0.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.98
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 87990442?
The IUPAC name of CID 87990442 (CID 87990442) is not available.
What is the SMILES notation for CID 87990442?
The canonical SMILES for CID 87990442 is [B][C@@H]1O[C@H](CO)[C@@H](C)[C@@]1(C)F.
What is the InChIKey of CID 87990442?
The InChIKey is SKCYNKYBEQJWKN-DBRKOABJSA-N. The full InChI is InChI=1S/C7H12BFO2/c1-4-5(3-10)11-6(8)7(4,2)9/h4-6,10H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1.
What are the key properties of CID 87990442?
CID 87990442 has a molecular weight of 157.98 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87990442 is sourced from PubChem (CID 87990442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).