CID 163833868

C11H11BBrF — CID 163833868

IUPAC—
SMILES[B]c1cc(Br)cc(C(F)C2CCC2)c1
InChIInChI=1S/C11H11BBrF/c12-9-4-8(5-10(13)6-9)11(14)7-2-1-3-7/h4-7,11H,1-3H2
InChIKeyYPFCRWNDGAXBIJ-UHFFFAOYSA-N
MW252.92 g/mol
LogP3.05
Rot. Bonds2

About CID 163833868

CID 163833868 (PubChem CID 163833868) has the molecular formula C11H11BBrF and a molecular weight of 252.92 g/mol.

Molecular Properties

Compound NameCID 163833868
PubChem CID163833868
Molecular FormulaC11H11BBrF
Molecular Weight252.92 g/mol
Exact Mass252.01
IUPAC Name—
SMILES[B]c1cc(Br)cc(C(F)C2CCC2)c1
InChIInChI=1S/C11H11BBrF/c12-9-4-8(5-10(13)6-9)11(14)7-2-1-3-7/h4-7,11H,1-3H2
InChIKeyYPFCRWNDGAXBIJ-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.92
LogP ≤ 53.05
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 163833868?
The IUPAC name of CID 163833868 (CID 163833868) is not available.
What is the SMILES notation for CID 163833868?
The canonical SMILES for CID 163833868 is [B]c1cc(Br)cc(C(F)C2CCC2)c1.
What is the InChIKey of CID 163833868?
The InChIKey is YPFCRWNDGAXBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BBrF/c12-9-4-8(5-10(13)6-9)11(14)7-2-1-3-7/h4-7,11H,1-3H2.
What are the key properties of CID 163833868?
CID 163833868 has a molecular weight of 252.92 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163833868 is sourced from PubChem (CID 163833868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).