CID 158652010

C7H12BFO2 — CID 158652010

IUPAC—
SMILES[B][C@@H]1O[C@](C)(CO)C(C)[C@@H]1F
InChIInChI=1S/C7H12BFO2/c1-4-5(9)6(8)11-7(4,2)3-10/h4-6,10H,3H2,1-2H3/t4?,5-,6+,7+/m0/s1
InChIKeyXBYNJEXDNPPVQZ-XCXKOOTESA-N
MW157.98 g/mol
LogP0.24
Rot. Bonds1

About CID 158652010

CID 158652010 (PubChem CID 158652010) has the molecular formula C7H12BFO2 and a molecular weight of 157.98 g/mol.

Molecular Properties

Compound NameCID 158652010
PubChem CID158652010
Molecular FormulaC7H12BFO2
Molecular Weight157.98 g/mol
Exact Mass158.09
IUPAC Name—
SMILES[B][C@@H]1O[C@](C)(CO)C(C)[C@@H]1F
InChIInChI=1S/C7H12BFO2/c1-4-5(9)6(8)11-7(4,2)3-10/h4-6,10H,3H2,1-2H3/t4?,5-,6+,7+/m0/s1
InChIKeyXBYNJEXDNPPVQZ-XCXKOOTESA-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 158652010?
The IUPAC name of CID 158652010 (CID 158652010) is not available.
What is the SMILES notation for CID 158652010?
The canonical SMILES for CID 158652010 is [B][C@@H]1O[C@](C)(CO)C(C)[C@@H]1F.
What is the InChIKey of CID 158652010?
The InChIKey is XBYNJEXDNPPVQZ-XCXKOOTESA-N. The full InChI is InChI=1S/C7H12BFO2/c1-4-5(9)6(8)11-7(4,2)3-10/h4-6,10H,3H2,1-2H3/t4?,5-,6+,7+/m0/s1.
What are the key properties of CID 158652010?
CID 158652010 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 158652010 is sourced from PubChem (CID 158652010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).