CID 177005028

C12H9BBrF3N2O2 — CID 177005028

IUPAC—
SMILES[B]C(O)(O)n1cc(C(F)(F)F)nc1-c1ccc(CBr)cc1
InChIInChI=1S/C12H9BBrF3N2O2/c13-12(20,21)19-6-9(11(15,16)17)18-10(19)8-3-1-7(5-14)2-4-8/h1-4,6,20-21H,5H2
InChIKeyOOLFWZRKEWGPGT-UHFFFAOYSA-N
MW360.93 g/mol
LogP2.18
Rot. Bonds3

About CID 177005028

CID 177005028 (PubChem CID 177005028) has the molecular formula C12H9BBrF3N2O2 and a molecular weight of 360.93 g/mol.

Molecular Properties

Compound NameCID 177005028
PubChem CID177005028
Molecular FormulaC12H9BBrF3N2O2
Molecular Weight360.93 g/mol
Exact Mass359.99
IUPAC Name—
SMILES[B]C(O)(O)n1cc(C(F)(F)F)nc1-c1ccc(CBr)cc1
InChIInChI=1S/C12H9BBrF3N2O2/c13-12(20,21)19-6-9(11(15,16)17)18-10(19)8-3-1-7(5-14)2-4-8/h1-4,6,20-21H,5H2
InChIKeyOOLFWZRKEWGPGT-UHFFFAOYSA-N
XLogP2.18
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.93
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177005028?
The IUPAC name of CID 177005028 (CID 177005028) is not available.
What is the SMILES notation for CID 177005028?
The canonical SMILES for CID 177005028 is [B]C(O)(O)n1cc(C(F)(F)F)nc1-c1ccc(CBr)cc1.
What is the InChIKey of CID 177005028?
The InChIKey is OOLFWZRKEWGPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BBrF3N2O2/c13-12(20,21)19-6-9(11(15,16)17)18-10(19)8-3-1-7(5-14)2-4-8/h1-4,6,20-21H,5H2.
What are the key properties of CID 177005028?
CID 177005028 has a molecular weight of 360.93 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177005028 is sourced from PubChem (CID 177005028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).