N,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid

C25H26F3NO5S — CID 70377377

IUPACN,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid
SMILESCN(C)CCOc1ccc(/C(=C(\c2ccccc2)C(F)(F)F)c2ccccc2)cc1.O=S(=O)(O)O
InChIInChI=1S/C25H24F3NO.H2O4S/c1-29(2)17-18-30-22-15-13-20(14-16-22)23(19-9-5-3-6-10-19)24(25(26,27)28)21-11-7-4-8-12-21;1-5(2,3)4/h3-16H,17-18H2,1-2H3;(H2,1,2,3,4)/b24-23+;
InChIKeyJWYHVPQNHSQJEJ-XMXXDQCKSA-N
MW509.55 g/mol
LogP5.50
Rot. Bonds7

About N,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid

N,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid (PubChem CID 70377377) has the molecular formula C25H26F3NO5S and a molecular weight of 509.55 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid
PubChem CID70377377
Molecular FormulaC25H26F3NO5S
Molecular Weight509.55 g/mol
Exact Mass509.15
IUPAC NameN,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid
SMILESCN(C)CCOc1ccc(/C(=C(\c2ccccc2)C(F)(F)F)c2ccccc2)cc1.O=S(=O)(O)O
InChIInChI=1S/C25H24F3NO.H2O4S/c1-29(2)17-18-30-22-15-13-20(14-16-22)23(19-9-5-3-6-10-19)24(25(26,27)28)21-11-7-4-8-12-21;1-5(2,3)4/h3-16H,17-18H2,1-2H3;(H2,1,2,3,4)/b24-23+;
InChIKeyJWYHVPQNHSQJEJ-XMXXDQCKSA-N
XLogP5.50
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid with MolForge

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Related Compounds

[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 13424658
1-(2-azidoethoxy)-4-(3,3,3-trifluoro-1,2-diphenylprop-1-enyl)benzene
CID 54272184
(E,2S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-ol
CID 24834606
3-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]propan-1-ol
CID 70377420
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426
2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine
CID 172640286
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
(Z)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-phenylprop-2-en-1-ol
CID 57407502
N-[(Z)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-enyl]acetamide
CID 145014258

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid?
The IUPAC name of N,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid (CID 70377377) is N,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid.
What is the SMILES notation for N,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid?
The canonical SMILES for N,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid is CN(C)CCOc1ccc(/C(=C(\c2ccccc2)C(F)(F)F)c2ccccc2)cc1.O=S(=O)(O)O.
What is the InChIKey of N,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid?
The InChIKey is JWYHVPQNHSQJEJ-XMXXDQCKSA-N. The full InChI is InChI=1S/C25H24F3NO.H2O4S/c1-29(2)17-18-30-22-15-13-20(14-16-22)23(19-9-5-3-6-10-19)24(25(26,27)28)21-11-7-4-8-12-21;1-5(2,3)4/h3-16H,17-18H2,1-2H3;(H2,1,2,3,4)/b24-23+;.
What are the key properties of N,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid?
N,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid has a molecular weight of 509.55 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid is sourced from PubChem (CID 70377377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).