CID 114986648

C5H8BF3- — CID 114986648

IUPAC—
SMILES[B-]C(F)(F)C(C)(C)CF
InChIInChI=1S/C5H8BF3/c1-4(2,3-7)5(6,8)9/h3H2,1-2H3/q-1
InChIKeyOTJYUMHYFUULHU-UHFFFAOYSA-N
MW135.92 g/mol
LogP1.74
Rot. Bonds2

About CID 114986648

CID 114986648 (PubChem CID 114986648) has the molecular formula C5H8BF3- and a molecular weight of 135.92 g/mol.

Molecular Properties

Compound NameCID 114986648
PubChem CID114986648
Molecular FormulaC5H8BF3-
Molecular Weight135.92 g/mol
Exact Mass136.07
IUPAC Name—
SMILES[B-]C(F)(F)C(C)(C)CF
InChIInChI=1S/C5H8BF3/c1-4(2,3-7)5(6,8)9/h3H2,1-2H3/q-1
InChIKeyOTJYUMHYFUULHU-UHFFFAOYSA-N
XLogP1.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.92
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 114986648?
The IUPAC name of CID 114986648 (CID 114986648) is not available.
What is the SMILES notation for CID 114986648?
The canonical SMILES for CID 114986648 is [B-]C(F)(F)C(C)(C)CF.
What is the InChIKey of CID 114986648?
The InChIKey is OTJYUMHYFUULHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BF3/c1-4(2,3-7)5(6,8)9/h3H2,1-2H3/q-1.
What are the key properties of CID 114986648?
CID 114986648 has a molecular weight of 135.92 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 114986648 is sourced from PubChem (CID 114986648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).