1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C23H24F9N3O4 — CID 158104445

IUPAC1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESCCc1ccccc1NC.Cn1c(C(F)(F)F)[n+](C)c2ccccc21.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H10F3N2.C9H13N.2C2HF3O2/c1-14-7-5-3-4-6-8(7)15(2)9(14)10(11,12)13;1-3-8-6-4-5-7-9(8)10-2;2*3-2(4,5)1(6)7/h3-6H,1-2H3;4-7,10H,3H2,1-2H3;2*(H,6,7)/q+1;;;/p-1
InChIKeySKQFVEOCSATELD-UHFFFAOYSA-M
MW577.44 g/mol
LogP4.24
Rot. Bonds2

About 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 158104445) has the molecular formula C23H24F9N3O4 and a molecular weight of 577.44 g/mol. Its IUPAC name is 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
PubChem CID158104445
Molecular FormulaC23H24F9N3O4
Molecular Weight577.44 g/mol
Exact Mass577.16
IUPAC Name1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESCCc1ccccc1NC.Cn1c(C(F)(F)F)[n+](C)c2ccccc21.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H10F3N2.C9H13N.2C2HF3O2/c1-14-7-5-3-4-6-8(7)15(2)9(14)10(11,12)13;1-3-8-6-4-5-7-9(8)10-2;2*3-2(4,5)1(6)7/h3-6H,1-2H3;4-7,10H,3H2,1-2H3;2*(H,6,7)/q+1;;;/p-1
InChIKeySKQFVEOCSATELD-UHFFFAOYSA-M
XLogP4.24
TPSA98.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.44
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide
CID 129069540
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium
CID 153338189
1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate
CID 88506606
2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid
CID 79629024
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876
phenylphosphanium;2,2,2-trifluoroacetate
CID 162300055
N,N'-bis(2-ethylphenyl)-2,2,3,3,4,4,5,5-octafluorohexanediamide
CID 5203478
N-(2-ethylphenyl)-2-methylprop-2-enamide
CID 54544779
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid
CID 115432487
2-(2-ethylanilino)-2-methylpentanoic acid
CID 114992150
N-(2-ethylphenyl)-2-methyl-2-phenylpropanamide
CID 8839434

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 158104445) is 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is CCc1ccccc1NC.Cn1c(C(F)(F)F)[n+](C)c2ccccc21.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The InChIKey is SKQFVEOCSATELD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10F3N2.C9H13N.2C2HF3O2/c1-14-7-5-3-4-6-8(7)15(2)9(14)10(11,12)13;1-3-8-6-4-5-7-9(8)10-2;2*3-2(4,5)1(6)7/h3-6H,1-2H3;4-7,10H,3H2,1-2H3;2*(H,6,7)/q+1;;;/p-1.
What are the key properties of 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 577.44 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158104445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).