CID 162378108

C13H11BBrF3N2O4 — CID 162378108

IUPAC—
SMILES[B]C(O)(n1cc(C(F)(F)F)nc1-c1ccc(CBr)cc1)C(O)(O)O
InChIInChI=1S/C13H11BBrF3N2O4/c14-12(21,13(22,23)24)20-6-9(11(16,17)18)19-10(20)8-3-1-7(5-15)2-4-8/h1-4,6,21-24H,5H2
InChIKeyQCPBHTJHLUWTIH-UHFFFAOYSA-N
MW406.95 g/mol
LogP0.87
Rot. Bonds4

About CID 162378108

CID 162378108 (PubChem CID 162378108) has the molecular formula C13H11BBrF3N2O4 and a molecular weight of 406.95 g/mol.

Molecular Properties

Compound NameCID 162378108
PubChem CID162378108
Molecular FormulaC13H11BBrF3N2O4
Molecular Weight406.95 g/mol
Exact Mass405.99
IUPAC Name—
SMILES[B]C(O)(n1cc(C(F)(F)F)nc1-c1ccc(CBr)cc1)C(O)(O)O
InChIInChI=1S/C13H11BBrF3N2O4/c14-12(21,13(22,23)24)20-6-9(11(16,17)18)19-10(20)8-3-1-7(5-15)2-4-8/h1-4,6,21-24H,5H2
InChIKeyQCPBHTJHLUWTIH-UHFFFAOYSA-N
XLogP0.87
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 162378108?
The IUPAC name of CID 162378108 (CID 162378108) is not available.
What is the SMILES notation for CID 162378108?
The canonical SMILES for CID 162378108 is [B]C(O)(n1cc(C(F)(F)F)nc1-c1ccc(CBr)cc1)C(O)(O)O.
What is the InChIKey of CID 162378108?
The InChIKey is QCPBHTJHLUWTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BBrF3N2O4/c14-12(21,13(22,23)24)20-6-9(11(16,17)18)19-10(20)8-3-1-7(5-15)2-4-8/h1-4,6,21-24H,5H2.
What are the key properties of CID 162378108?
CID 162378108 has a molecular weight of 406.95 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162378108 is sourced from PubChem (CID 162378108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).