CID 162722400

C9H4B2BrF2N3O — CID 162722400

IUPAC—
SMILES[B]C([B])(Br)c1ccc(-c2nnc(C(F)F)o2)cn1
InChIInChI=1S/C9H4B2BrF2N3O/c10-9(11,12)5-2-1-4(3-15-5)7-16-17-8(18-7)6(13)14/h1-3,6H
InChIKeyXPKIQQUYLUKRLL-UHFFFAOYSA-N
MW309.68 g/mol
LogP1.91
Rot. Bonds3

About CID 162722400

CID 162722400 (PubChem CID 162722400) has the molecular formula C9H4B2BrF2N3O and a molecular weight of 309.68 g/mol.

Molecular Properties

Compound NameCID 162722400
PubChem CID162722400
Molecular FormulaC9H4B2BrF2N3O
Molecular Weight309.68 g/mol
Exact Mass308.97
IUPAC Name—
SMILES[B]C([B])(Br)c1ccc(-c2nnc(C(F)F)o2)cn1
InChIInChI=1S/C9H4B2BrF2N3O/c10-9(11,12)5-2-1-4(3-15-5)7-16-17-8(18-7)6(13)14/h1-3,6H
InChIKeyXPKIQQUYLUKRLL-UHFFFAOYSA-N
XLogP1.91
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(difluoromethyl)-5-(2-phenylpyrimidin-5-yl)-1,3,4-oxadiazole
CID 162351204
2-(difluoromethyl)-5-[6-(pyrimidin-5-yloxymethyl)-3-pyridinyl]-1,3,4-oxadiazole
CID 169290165
2-(difluoromethyl)-5-[6-[(2-methylpyrazol-3-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 169290154
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine
CID 146676715
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine
CID 146676716
2-(difluoromethyl)-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole
CID 126507083
2-[6-(1-adamantyloxymethyl)-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 169290345
2-(difluoromethyl)-5-[6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443587
2-(difluoromethyl)-5-[6-[(3-methyl-4-pyridinyl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 169290152
2-(4-bromo-3-methoxyphenyl)-5-(difluoromethyl)-1,3,4-oxadiazole
CID 170557754
2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 175784340
2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 169049732

Frequently Asked Questions

What is the IUPAC name of CID 162722400?
The IUPAC name of CID 162722400 (CID 162722400) is not available.
What is the SMILES notation for CID 162722400?
The canonical SMILES for CID 162722400 is [B]C([B])(Br)c1ccc(-c2nnc(C(F)F)o2)cn1.
What is the InChIKey of CID 162722400?
The InChIKey is XPKIQQUYLUKRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4B2BrF2N3O/c10-9(11,12)5-2-1-4(3-15-5)7-16-17-8(18-7)6(13)14/h1-3,6H.
What are the key properties of CID 162722400?
CID 162722400 has a molecular weight of 309.68 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162722400 is sourced from PubChem (CID 162722400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).