CID 172613823

C12H16BFO2 — CID 172613823

IUPAC—
SMILES[B]c1cc(C(C)(C)C)c(F)cc1OCOC
InChIInChI=1S/C12H16BFO2/c1-12(2,3)8-5-9(13)11(6-10(8)14)16-7-15-4/h5-6H,7H2,1-4H3
InChIKeyHTNNOSKQUUZNPH-UHFFFAOYSA-N
MW222.07 g/mol
LogP1.90
Rot. Bonds3

About CID 172613823

CID 172613823 (PubChem CID 172613823) has the molecular formula C12H16BFO2 and a molecular weight of 222.07 g/mol.

Molecular Properties

Compound NameCID 172613823
PubChem CID172613823
Molecular FormulaC12H16BFO2
Molecular Weight222.07 g/mol
Exact Mass222.12
IUPAC Name—
SMILES[B]c1cc(C(C)(C)C)c(F)cc1OCOC
InChIInChI=1S/C12H16BFO2/c1-12(2,3)8-5-9(13)11(6-10(8)14)16-7-15-4/h5-6H,7H2,1-4H3
InChIKeyHTNNOSKQUUZNPH-UHFFFAOYSA-N
XLogP1.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.07
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172613823?
The IUPAC name of CID 172613823 (CID 172613823) is not available.
What is the SMILES notation for CID 172613823?
The canonical SMILES for CID 172613823 is [B]c1cc(C(C)(C)C)c(F)cc1OCOC.
What is the InChIKey of CID 172613823?
The InChIKey is HTNNOSKQUUZNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BFO2/c1-12(2,3)8-5-9(13)11(6-10(8)14)16-7-15-4/h5-6H,7H2,1-4H3.
What are the key properties of CID 172613823?
CID 172613823 has a molecular weight of 222.07 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172613823 is sourced from PubChem (CID 172613823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).