CID 176922266

C11H10BBrF2N2 — CID 176922266

IUPAC—
SMILES[H]/N=C([B])/C=C(/Br)Nc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C11H10BBrF2N2/c1-11(14,15)7-2-4-8(5-3-7)17-10(13)6-9(12)16/h2-6,16-17H,1H3/b10-6-,16-9-
InChIKeyLBAAOMHBQDTFQI-SACXNUKASA-N
MW298.93 g/mol
LogP3.59
Rot. Bonds4

About CID 176922266

CID 176922266 (PubChem CID 176922266) has the molecular formula C11H10BBrF2N2 and a molecular weight of 298.93 g/mol.

Molecular Properties

Compound NameCID 176922266
PubChem CID176922266
Molecular FormulaC11H10BBrF2N2
Molecular Weight298.93 g/mol
Exact Mass298.01
IUPAC Name—
SMILES[H]/N=C([B])/C=C(/Br)Nc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C11H10BBrF2N2/c1-11(14,15)7-2-4-8(5-3-7)17-10(13)6-9(12)16/h2-6,16-17H,1H3/b10-6-,16-9-
InChIKeyLBAAOMHBQDTFQI-SACXNUKASA-N
XLogP3.59
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.93
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 176922266?
The IUPAC name of CID 176922266 (CID 176922266) is not available.
What is the SMILES notation for CID 176922266?
The canonical SMILES for CID 176922266 is [H]/N=C([B])/C=C(/Br)Nc1ccc(C(C)(F)F)cc1.
What is the InChIKey of CID 176922266?
The InChIKey is LBAAOMHBQDTFQI-SACXNUKASA-N. The full InChI is InChI=1S/C11H10BBrF2N2/c1-11(14,15)7-2-4-8(5-3-7)17-10(13)6-9(12)16/h2-6,16-17H,1H3/b10-6-,16-9-.
What are the key properties of CID 176922266?
CID 176922266 has a molecular weight of 298.93 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176922266 is sourced from PubChem (CID 176922266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).