CID 152778774

C6H9BClF — CID 152778774

IUPAC—
SMILES[B]CC=CC(Cl)C(C)F
InChIInChI=1S/C6H9BClF/c1-5(9)6(8)3-2-4-7/h2-3,5-6H,4H2,1H3
InChIKeyCZPJBWYJTPFVBD-UHFFFAOYSA-N
MW146.40 g/mol
LogP2.09
Rot. Bonds3

About CID 152778774

CID 152778774 (PubChem CID 152778774) has the molecular formula C6H9BClF and a molecular weight of 146.40 g/mol.

Molecular Properties

Compound NameCID 152778774
PubChem CID152778774
Molecular FormulaC6H9BClF
Molecular Weight146.40 g/mol
Exact Mass146.05
IUPAC Name—
SMILES[B]CC=CC(Cl)C(C)F
InChIInChI=1S/C6H9BClF/c1-5(9)6(8)3-2-4-7/h2-3,5-6H,4H2,1H3
InChIKeyCZPJBWYJTPFVBD-UHFFFAOYSA-N
XLogP2.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.40
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 152778774?
The IUPAC name of CID 152778774 (CID 152778774) is not available.
What is the SMILES notation for CID 152778774?
The canonical SMILES for CID 152778774 is [B]CC=CC(Cl)C(C)F.
What is the InChIKey of CID 152778774?
The InChIKey is CZPJBWYJTPFVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BClF/c1-5(9)6(8)3-2-4-7/h2-3,5-6H,4H2,1H3.
What are the key properties of CID 152778774?
CID 152778774 has a molecular weight of 146.40 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152778774 is sourced from PubChem (CID 152778774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).