CID 159917882

C12H17BF7O2 — CID 159917882

IUPAC—
SMILESC=CCC(F)(C(F)(F)F)C(F)(F)F.CC1(C)O[B]OC1(C)C
InChIInChI=1S/C6H12BO2.C6H5F7/c1-5(2)6(3,4)9-7-8-5;1-2-3-4(7,5(8,9)10)6(11,12)13/h1-4H3;2H,1,3H2
InChIKeyBPHRAYRNGCOWSJ-UHFFFAOYSA-N
MW337.06 g/mol
LogP4.52
Rot. Bonds2

About CID 159917882

CID 159917882 (PubChem CID 159917882) has the molecular formula C12H17BF7O2 and a molecular weight of 337.06 g/mol.

Molecular Properties

Compound NameCID 159917882
PubChem CID159917882
Molecular FormulaC12H17BF7O2
Molecular Weight337.06 g/mol
Exact Mass337.12
IUPAC Name—
SMILESC=CCC(F)(C(F)(F)F)C(F)(F)F.CC1(C)O[B]OC1(C)C
InChIInChI=1S/C6H12BO2.C6H5F7/c1-5(2)6(3,4)9-7-8-5;1-2-3-4(7,5(8,9)10)6(11,12)13/h1-4H3;2H,1,3H2
InChIKeyBPHRAYRNGCOWSJ-UHFFFAOYSA-N
XLogP4.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.06
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159917882?
The IUPAC name of CID 159917882 (CID 159917882) is not available.
What is the SMILES notation for CID 159917882?
The canonical SMILES for CID 159917882 is C=CCC(F)(C(F)(F)F)C(F)(F)F.CC1(C)O[B]OC1(C)C.
What is the InChIKey of CID 159917882?
The InChIKey is BPHRAYRNGCOWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BO2.C6H5F7/c1-5(2)6(3,4)9-7-8-5;1-2-3-4(7,5(8,9)10)6(11,12)13/h1-4H3;2H,1,3H2.
What are the key properties of CID 159917882?
CID 159917882 has a molecular weight of 337.06 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159917882 is sourced from PubChem (CID 159917882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).