CID 157351191

C6H9BClFO2 — CID 157351191

IUPAC—
SMILES[B][C@@H]1O[C@H](CO)[C@@H](C)[C@]1(F)Cl
InChIInChI=1S/C6H9BClFO2/c1-3-4(2-10)11-5(7)6(3,8)9/h3-5,10H,2H2,1H3/t3-,4-,5-,6-/m1/s1
InChIKeyPSWBWMPFUFULTC-KVTDHHQDSA-N
MW178.40 g/mol
LogP0.41
Rot. Bonds1

About CID 157351191

CID 157351191 (PubChem CID 157351191) has the molecular formula C6H9BClFO2 and a molecular weight of 178.40 g/mol.

Molecular Properties

Compound NameCID 157351191
PubChem CID157351191
Molecular FormulaC6H9BClFO2
Molecular Weight178.40 g/mol
Exact Mass178.04
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CO)[C@@H](C)[C@]1(F)Cl
InChIInChI=1S/C6H9BClFO2/c1-3-4(2-10)11-5(7)6(3,8)9/h3-5,10H,2H2,1H3/t3-,4-,5-,6-/m1/s1
InChIKeyPSWBWMPFUFULTC-KVTDHHQDSA-N
XLogP0.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.40
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157351191?
The IUPAC name of CID 157351191 (CID 157351191) is not available.
What is the SMILES notation for CID 157351191?
The canonical SMILES for CID 157351191 is [B][C@@H]1O[C@H](CO)[C@@H](C)[C@]1(F)Cl.
What is the InChIKey of CID 157351191?
The InChIKey is PSWBWMPFUFULTC-KVTDHHQDSA-N. The full InChI is InChI=1S/C6H9BClFO2/c1-3-4(2-10)11-5(7)6(3,8)9/h3-5,10H,2H2,1H3/t3-,4-,5-,6-/m1/s1.
What are the key properties of CID 157351191?
CID 157351191 has a molecular weight of 178.40 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157351191 is sourced from PubChem (CID 157351191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).