CID 87376558

C7H7BF6O2 — CID 87376558

IUPAC—
SMILES[B]CC=C(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C7H7BF6O2/c8-2-1-5(15-3-6(9,10)11)16-4-7(12,13)14/h1H,2-4H2
InChIKeyIKGKPKWOVABSQI-UHFFFAOYSA-N
MW247.93 g/mol
LogP2.57
Rot. Bonds5

About CID 87376558

CID 87376558 (PubChem CID 87376558) has the molecular formula C7H7BF6O2 and a molecular weight of 247.93 g/mol.

Molecular Properties

Compound NameCID 87376558
PubChem CID87376558
Molecular FormulaC7H7BF6O2
Molecular Weight247.93 g/mol
Exact Mass248.04
IUPAC Name—
SMILES[B]CC=C(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C7H7BF6O2/c8-2-1-5(15-3-6(9,10)11)16-4-7(12,13)14/h1H,2-4H2
InChIKeyIKGKPKWOVABSQI-UHFFFAOYSA-N
XLogP2.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.93
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87376558?
The IUPAC name of CID 87376558 (CID 87376558) is not available.
What is the SMILES notation for CID 87376558?
The canonical SMILES for CID 87376558 is [B]CC=C(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of CID 87376558?
The InChIKey is IKGKPKWOVABSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BF6O2/c8-2-1-5(15-3-6(9,10)11)16-4-7(12,13)14/h1H,2-4H2.
What are the key properties of CID 87376558?
CID 87376558 has a molecular weight of 247.93 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87376558 is sourced from PubChem (CID 87376558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).