acetaldehyde;1-(3,4-dimethylphenyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrilium

C23H22F3N2O+ — CID 145494253

IUPACacetaldehyde;1-(3,4-dimethylphenyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrilium
SMILESCC=O.C[N+]#Cc1cn(-c2ccc(C)c(C)c2)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N2.C2H4O/c1-14-7-8-19(9-15(14)2)26-12-17(11-25-3)20(13-26)16-5-4-6-18(10-16)21(22,23)24;1-2-3/h4-10,12-13H,1-3H3;2H,1H3/q+1;
InChIKeyNZUKZKJVTOJQSG-UHFFFAOYSA-N
MW399.44 g/mol
LogP6.30
Rot. Bonds2

About acetaldehyde;1-(3,4-dimethylphenyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrilium

acetaldehyde;1-(3,4-dimethylphenyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrilium (PubChem CID 145494253) has the molecular formula C23H22F3N2O+ and a molecular weight of 399.44 g/mol. Its IUPAC name is acetaldehyde;1-(3,4-dimethylphenyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrilium.

Molecular Properties

Compound Nameacetaldehyde;1-(3,4-dimethylphenyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrilium
PubChem CID145494253
Molecular FormulaC23H22F3N2O+
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Nameacetaldehyde;1-(3,4-dimethylphenyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrilium
SMILESCC=O.C[N+]#Cc1cn(-c2ccc(C)c(C)c2)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N2.C2H4O/c1-14-7-8-19(9-15(14)2)26-12-17(11-25-3)20(13-26)16-5-4-6-18(10-16)21(22,23)24;1-2-3/h4-10,12-13H,1-3H3;2H,1H3/q+1;
InChIKeyNZUKZKJVTOJQSG-UHFFFAOYSA-N
XLogP6.30
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
CID 12879369
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
N-[[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]ethanamine
CID 105408643
3,4-dimethyl-1-[3-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2,5-dione
CID 71086534
1-methyl-2-(3-methylphenyl)-4-(trifluoromethyl)benzene
CID 91161720
2-phenyl-1-propyl-4-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 12813207
2-methoxy-1-methyl-4-[3-(trifluoromethyl)phenyl]benzene
CID 134627143
2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline
CID 23433539
4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 133091903
3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 10682335
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid
CID 118052357

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-(3,4-dimethylphenyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrilium?
The IUPAC name of acetaldehyde;1-(3,4-dimethylphenyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrilium (CID 145494253) is acetaldehyde;1-(3,4-dimethylphenyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrilium.
What is the SMILES notation for acetaldehyde;1-(3,4-dimethylphenyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrilium?
The canonical SMILES for acetaldehyde;1-(3,4-dimethylphenyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrilium is CC=O.C[N+]#Cc1cn(-c2ccc(C)c(C)c2)cc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of acetaldehyde;1-(3,4-dimethylphenyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrilium?
The InChIKey is NZUKZKJVTOJQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N2.C2H4O/c1-14-7-8-19(9-15(14)2)26-12-17(11-25-3)20(13-26)16-5-4-6-18(10-16)21(22,23)24;1-2-3/h4-10,12-13H,1-3H3;2H,1H3/q+1;.
What are the key properties of acetaldehyde;1-(3,4-dimethylphenyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrilium?
acetaldehyde;1-(3,4-dimethylphenyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrilium has a molecular weight of 399.44 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-(3,4-dimethylphenyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrilium is sourced from PubChem (CID 145494253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).