CID 159066808

C15H32BF3NaO2 — CID 159066808

IUPAC—
SMILESC.F.F.O=C(F)C1CCCCC1.OCC1CCCCC1.[B].[H-].[Na+]
InChIInChI=1S/C7H11FO.C7H14O.CH4.B.2FH.Na.H/c8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7;;;;;;/h6H,1-5H2;7-8H,1-6H2;1H4;;2*1H;;/q;;;;;;+1;-1
InChIKeyZKVAGNPRZIGWKJ-UHFFFAOYSA-N
MW335.22 g/mol
LogP1.30
Rot. Bonds2

About CID 159066808

CID 159066808 (PubChem CID 159066808) has the molecular formula C15H32BF3NaO2 and a molecular weight of 335.22 g/mol.

Molecular Properties

Compound NameCID 159066808
PubChem CID159066808
Molecular FormulaC15H32BF3NaO2
Molecular Weight335.22 g/mol
Exact Mass335.23
IUPAC Name—
SMILESC.F.F.O=C(F)C1CCCCC1.OCC1CCCCC1.[B].[H-].[Na+]
InChIInChI=1S/C7H11FO.C7H14O.CH4.B.2FH.Na.H/c8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7;;;;;;/h6H,1-5H2;7-8H,1-6H2;1H4;;2*1H;;/q;;;;;;+1;-1
InChIKeyZKVAGNPRZIGWKJ-UHFFFAOYSA-N
XLogP1.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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 159066808?
The IUPAC name of CID 159066808 (CID 159066808) is not available.
What is the SMILES notation for CID 159066808?
The canonical SMILES for CID 159066808 is C.F.F.O=C(F)C1CCCCC1.OCC1CCCCC1.[B].[H-].[Na+].
What is the InChIKey of CID 159066808?
The InChIKey is ZKVAGNPRZIGWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO.C7H14O.CH4.B.2FH.Na.H/c8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7;;;;;;/h6H,1-5H2;7-8H,1-6H2;1H4;;2*1H;;/q;;;;;;+1;-1.
What are the key properties of CID 159066808?
CID 159066808 has a molecular weight of 335.22 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159066808 is sourced from PubChem (CID 159066808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).