acetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde

C28H22F6N2O5Se — CID 161210675

IUPACacetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
SMILESCC(=O)O.Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.O=Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.O=[Se]=O
InChIInChI=1S/C13H8F3NO.C13H10F3N.C2H4O2.O2Se/c14-13(15,16)11-3-1-2-9(6-11)10-4-5-12(8-18)17-7-10;1-9-5-6-11(8-17-9)10-3-2-4-12(7-10)13(14,15)16;1-2(3)4;1-3-2/h1-8H;2-8H,1H3;1H3,(H,3,4);
InChIKeyZUZAKRHRZSEWJH-UHFFFAOYSA-N
MW659.44 g/mol
LogP7.13
Rot. Bonds3

About acetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde

acetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde (PubChem CID 161210675) has the molecular formula C28H22F6N2O5Se and a molecular weight of 659.44 g/mol. Its IUPAC name is acetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Nameacetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
PubChem CID161210675
Molecular FormulaC28H22F6N2O5Se
Molecular Weight659.44 g/mol
Exact Mass660.06
IUPAC Nameacetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
SMILESCC(=O)O.Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.O=Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.O=[Se]=O
InChIInChI=1S/C13H8F3NO.C13H10F3N.C2H4O2.O2Se/c14-13(15,16)11-3-1-2-9(6-11)10-4-5-12(8-18)17-7-10;1-9-5-6-11(8-17-9)10-3-2-4-12(7-10)13(14,15)16;1-2(3)4;1-3-2/h1-8H;2-8H,1H3;1H3,(H,3,4);
InChIKeyZUZAKRHRZSEWJH-UHFFFAOYSA-N
XLogP7.13
TPSA114.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.44
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-Methyl-8-oxo-5-phenyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 10369373
10-(4-Methylphenyl)-6-[3,5-bis(trifluoromethyl)benzyl]-7,8-dihydro-9H-1,6,8a-triazaanthracene-5(6H),9-dione
CID 11800372
(6S)-6-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600854
(E)-3-(2,6-difluorophenyl)-1-[5-(2,3-dimethylphenyl)-2-pyridinyl]prop-2-en-1-one
CID 46880669
Palladium;4-phenyl-2-(4-phenyl-2-pyridinyl)pyridine;bis(2,2,2-trifluoroacetic acid)
CID 134992476
1-(Pyridin-2-yl)-2-[2-(trifluoromethyl)benzyl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
CID 139083086
Bis(3-phenyl-2-pyridinyl)methanone
CID 53973492
[3,3'-Bipyridine]-6,6'-dicarboxaldehyde
CID 90656960
5,5',5''-(Benzene-1,3,5-triyl)tripicolinaldehyde
CID 102218697
beta-Phenylpyridylketon
CID 129629871
5,5'-(1,4-Phenylene)dipicolinaldehyde
CID 145926294
4-[7-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde
CID 19077356

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde?
The IUPAC name of acetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde (CID 161210675) is acetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde.
What is the SMILES notation for acetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde?
The canonical SMILES for acetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde is CC(=O)O.Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.O=Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.O=[Se]=O.
What is the InChIKey of acetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde?
The InChIKey is ZUZAKRHRZSEWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO.C13H10F3N.C2H4O2.O2Se/c14-13(15,16)11-3-1-2-9(6-11)10-4-5-12(8-18)17-7-10;1-9-5-6-11(8-17-9)10-3-2-4-12(7-10)13(14,15)16;1-2(3)4;1-3-2/h1-8H;2-8H,1H3;1H3,(H,3,4);.
What are the key properties of acetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde?
acetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde has a molecular weight of 659.44 g/mol, XLogP of 7.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 161210675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).