CID 154668254

C8H9BBrFO — CID 154668254

IUPAC—
SMILES[B]CCO/C(C(=C)Br)=C(\F)C=C
InChIInChI=1S/C8H9BBrFO/c1-3-7(11)8(6(2)10)12-5-4-9/h3H,1-2,4-5H2/b8-7-
InChIKeyHEACIBCOZOXYJT-FPLPWBNLSA-N
MW230.87 g/mol
LogP2.87
Rot. Bonds5

About CID 154668254

CID 154668254 (PubChem CID 154668254) has the molecular formula C8H9BBrFO and a molecular weight of 230.87 g/mol.

Molecular Properties

Compound NameCID 154668254
PubChem CID154668254
Molecular FormulaC8H9BBrFO
Molecular Weight230.87 g/mol
Exact Mass229.99
IUPAC Name—
SMILES[B]CCO/C(C(=C)Br)=C(\F)C=C
InChIInChI=1S/C8H9BBrFO/c1-3-7(11)8(6(2)10)12-5-4-9/h3H,1-2,4-5H2/b8-7-
InChIKeyHEACIBCOZOXYJT-FPLPWBNLSA-N
XLogP2.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.87
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 154668254?
The IUPAC name of CID 154668254 (CID 154668254) is not available.
What is the SMILES notation for CID 154668254?
The canonical SMILES for CID 154668254 is [B]CCO/C(C(=C)Br)=C(\F)C=C.
What is the InChIKey of CID 154668254?
The InChIKey is HEACIBCOZOXYJT-FPLPWBNLSA-N. The full InChI is InChI=1S/C8H9BBrFO/c1-3-7(11)8(6(2)10)12-5-4-9/h3H,1-2,4-5H2/b8-7-.
What are the key properties of CID 154668254?
CID 154668254 has a molecular weight of 230.87 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154668254 is sourced from PubChem (CID 154668254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).