CID 66587186

C13H19BFO2 — CID 66587186

IUPAC—
SMILESCc1cccc(F)c1[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C13H19BFO2/c1-9-7-6-8-10(15)11(9)14-17-13(4,5)12(2,3)16/h6-8,16H,1-5H3
InChIKeyAGSGAWPGWIIKHZ-UHFFFAOYSA-N
MW237.10 g/mol
LogP1.94
Rot. Bonds4

About CID 66587186

CID 66587186 (PubChem CID 66587186) has the molecular formula C13H19BFO2 and a molecular weight of 237.10 g/mol.

Molecular Properties

Compound NameCID 66587186
PubChem CID66587186
Molecular FormulaC13H19BFO2
Molecular Weight237.10 g/mol
Exact Mass237.15
IUPAC Name—
SMILESCc1cccc(F)c1[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C13H19BFO2/c1-9-7-6-8-10(15)11(9)14-17-13(4,5)12(2,3)16/h6-8,16H,1-5H3
InChIKeyAGSGAWPGWIIKHZ-UHFFFAOYSA-N
XLogP1.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 51.94
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 66587186?
The IUPAC name of CID 66587186 (CID 66587186) is not available.
What is the SMILES notation for CID 66587186?
The canonical SMILES for CID 66587186 is Cc1cccc(F)c1[B]OC(C)(C)C(C)(C)O.
What is the InChIKey of CID 66587186?
The InChIKey is AGSGAWPGWIIKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFO2/c1-9-7-6-8-10(15)11(9)14-17-13(4,5)12(2,3)16/h6-8,16H,1-5H3.
What are the key properties of CID 66587186?
CID 66587186 has a molecular weight of 237.10 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66587186 is sourced from PubChem (CID 66587186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).