CID 70331548

C10H13BFO2 — CID 70331548

IUPAC—
SMILESCCCCOc1ccc([B]O)cc1F
InChIInChI=1S/C10H13BFO2/c1-2-3-6-14-10-5-4-8(11-13)7-9(10)12/h4-5,7,13H,2-3,6H2,1H3
InChIKeyOZIYFPSUDXCVFU-UHFFFAOYSA-N
MW195.02 g/mol
LogP1.24
Rot. Bonds5

About CID 70331548

CID 70331548 (PubChem CID 70331548) has the molecular formula C10H13BFO2 and a molecular weight of 195.02 g/mol.

Molecular Properties

Compound NameCID 70331548
PubChem CID70331548
Molecular FormulaC10H13BFO2
Molecular Weight195.02 g/mol
Exact Mass195.10
IUPAC Name—
SMILESCCCCOc1ccc([B]O)cc1F
InChIInChI=1S/C10H13BFO2/c1-2-3-6-14-10-5-4-8(11-13)7-9(10)12/h4-5,7,13H,2-3,6H2,1H3
InChIKeyOZIYFPSUDXCVFU-UHFFFAOYSA-N
XLogP1.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.02
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70331548?
The IUPAC name of CID 70331548 (CID 70331548) is not available.
What is the SMILES notation for CID 70331548?
The canonical SMILES for CID 70331548 is CCCCOc1ccc([B]O)cc1F.
What is the InChIKey of CID 70331548?
The InChIKey is OZIYFPSUDXCVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BFO2/c1-2-3-6-14-10-5-4-8(11-13)7-9(10)12/h4-5,7,13H,2-3,6H2,1H3.
What are the key properties of CID 70331548?
CID 70331548 has a molecular weight of 195.02 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70331548 is sourced from PubChem (CID 70331548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).