CID 87453461

C3H4BrF3Mg — CID 87453461

IUPAC—
SMILESFC(F)(F)CCBr.[Mg]
InChIInChI=1S/C3H4BrF3.Mg/c4-2-1-3(5,6)7;/h1-2H2;
InChIKeyIEGQUQIWKYDUCK-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.95
Rot. Bonds1

About CID 87453461

CID 87453461 (PubChem CID 87453461) has the molecular formula C3H4BrF3Mg and a molecular weight of 201.27 g/mol.

Molecular Properties

Compound NameCID 87453461
PubChem CID87453461
Molecular FormulaC3H4BrF3Mg
Molecular Weight201.27 g/mol
Exact Mass199.93
IUPAC Name—
SMILESFC(F)(F)CCBr.[Mg]
InChIInChI=1S/C3H4BrF3.Mg/c4-2-1-3(5,6)7;/h1-2H2;
InChIKeyIEGQUQIWKYDUCK-UHFFFAOYSA-N
XLogP1.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87453461?
The IUPAC name of CID 87453461 (CID 87453461) is not available.
What is the SMILES notation for CID 87453461?
The canonical SMILES for CID 87453461 is FC(F)(F)CCBr.[Mg].
What is the InChIKey of CID 87453461?
The InChIKey is IEGQUQIWKYDUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrF3.Mg/c4-2-1-3(5,6)7;/h1-2H2;.
What are the key properties of CID 87453461?
CID 87453461 has a molecular weight of 201.27 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87453461 is sourced from PubChem (CID 87453461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).