5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline

C23H27ClF3N2+ — CID 163611037

IUPAC5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline
SMILESCNc1cc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)ccc1C[N+]1(C)CC1
InChIInChI=1S/C23H27ClF3N2/c1-15-11-19(13-21(24)16(15)2)20(23(25,26)27)8-6-17-5-7-18(22(12-17)28-3)14-29(4)9-10-29/h5-8,11-13,20,28H,9-10,14H2,1-4H3/q+1/b8-6+
InChIKeyCOPCIVVQIYCFKI-SOFGYWHQSA-N
MW423.93 g/mol
LogP6.32
Rot. Bonds6

About 5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline

5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline (PubChem CID 163611037) has the molecular formula C23H27ClF3N2+ and a molecular weight of 423.93 g/mol. Its IUPAC name is 5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline.

Molecular Properties

Compound Name5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline
PubChem CID163611037
Molecular FormulaC23H27ClF3N2+
Molecular Weight423.93 g/mol
Exact Mass423.18
IUPAC Name5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline
SMILESCNc1cc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)ccc1C[N+]1(C)CC1
InChIInChI=1S/C23H27ClF3N2/c1-15-11-19(13-21(24)16(15)2)20(23(25,26)27)8-6-17-5-7-18(22(12-17)28-3)14-29(4)9-10-29/h5-8,11-13,20,28H,9-10,14H2,1-4H3/q+1/b8-6+
InChIKeyCOPCIVVQIYCFKI-SOFGYWHQSA-N
XLogP6.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol
CID 144652979
5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene
CID 134222206
N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide
CID 134217682
4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 144677615
ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
CID 134221895
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline
CID 147994304
2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
CID 134217903
1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone
CID 144653199
[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 86675181
N-[[4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-3,3,3-trifluoropropanamide
CID 134217806
4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde
CID 134225442
4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one
CID 146863713

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline?
The IUPAC name of 5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline (CID 163611037) is 5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline.
What is the SMILES notation for 5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline?
The canonical SMILES for 5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline is CNc1cc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)ccc1C[N+]1(C)CC1.
What is the InChIKey of 5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline?
The InChIKey is COPCIVVQIYCFKI-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H27ClF3N2/c1-15-11-19(13-21(24)16(15)2)20(23(25,26)27)8-6-17-5-7-18(22(12-17)28-3)14-29(4)9-10-29/h5-8,11-13,20,28H,9-10,14H2,1-4H3/q+1/b8-6+.
What are the key properties of 5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline?
5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline has a molecular weight of 423.93 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline is sourced from PubChem (CID 163611037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).