CID 158838022

C23H21BBr2F6N3O5 — CID 158838022

IUPAC—
SMILESCC(=O)c1cncc(Br)c1.CC(O)(c1cncc(Br)c1)C(F)(F)F.CC(O)(c1cncc(O[B]O)c1)C(F)(F)F
InChIInChI=1S/C8H8BF3NO3.C8H7BrF3NO.C7H6BrNO/c1-7(14,8(10,11)12)5-2-6(16-9-15)4-13-3-5;1-7(14,8(10,11)12)5-2-6(9)4-13-3-5;1-5(10)6-2-7(8)4-9-3-6/h2-4,14-15H,1H3;2-4,14H,1H3;2-4H,1H3
InChIKeyOQTHSQWDMKVCPU-UHFFFAOYSA-N
MW704.05 g/mol
LogP5.42
Rot. Bonds5

About CID 158838022

CID 158838022 (PubChem CID 158838022) has the molecular formula C23H21BBr2F6N3O5 and a molecular weight of 704.05 g/mol.

Molecular Properties

Compound NameCID 158838022
PubChem CID158838022
Molecular FormulaC23H21BBr2F6N3O5
Molecular Weight704.05 g/mol
Exact Mass701.98
IUPAC Name—
SMILESCC(=O)c1cncc(Br)c1.CC(O)(c1cncc(Br)c1)C(F)(F)F.CC(O)(c1cncc(O[B]O)c1)C(F)(F)F
InChIInChI=1S/C8H8BF3NO3.C8H7BrF3NO.C7H6BrNO/c1-7(14,8(10,11)12)5-2-6(16-9-15)4-13-3-5;1-7(14,8(10,11)12)5-2-6(9)4-13-3-5;1-5(10)6-2-7(8)4-9-3-6/h2-4,14-15H,1H3;2-4,14H,1H3;2-4H,1H3
InChIKeyOQTHSQWDMKVCPU-UHFFFAOYSA-N
XLogP5.42
TPSA125.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.05
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane
CID 157379627
1-(5-bromo-3-pyridinyl)ethanone
CID 820423
magnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide
CID 160861479
methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate
CID 124637785
1-(5-bromo-3-pyridinyl)-1-fluoro-2,2-dimethylpropan-1-ol
CID 151263552
3-bromo-5-(2-fluoropropan-2-yl)pyridine
CID 131618037
1,1,1-trifluoro-2-(5-methyl-3-pyridinyl)propan-2-ol
CID 123237942
(4-acetylphenyl) 5-bromopyridine-3-carboxylate
CID 3260488
ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate
CID 71742853
3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine
CID 138396389
bis(5-bromo-3-pyridinyl)methanone
CID 150630113
CID 159688111
CID 159688111

Frequently Asked Questions

What is the IUPAC name of CID 158838022?
The IUPAC name of CID 158838022 (CID 158838022) is not available.
What is the SMILES notation for CID 158838022?
The canonical SMILES for CID 158838022 is CC(=O)c1cncc(Br)c1.CC(O)(c1cncc(Br)c1)C(F)(F)F.CC(O)(c1cncc(O[B]O)c1)C(F)(F)F.
What is the InChIKey of CID 158838022?
The InChIKey is OQTHSQWDMKVCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BF3NO3.C8H7BrF3NO.C7H6BrNO/c1-7(14,8(10,11)12)5-2-6(16-9-15)4-13-3-5;1-7(14,8(10,11)12)5-2-6(9)4-13-3-5;1-5(10)6-2-7(8)4-9-3-6/h2-4,14-15H,1H3;2-4,14H,1H3;2-4H,1H3.
What are the key properties of CID 158838022?
CID 158838022 has a molecular weight of 704.05 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158838022 is sourced from PubChem (CID 158838022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).