4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline

C20H15F4NS — CID 10619596

IUPAC4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C(F)=C(F)/C(F)=C(\F)c2cc3ccccc3s2)cc1
InChIInChI=1S/C20H15F4NS/c1-25(2)14-9-7-12(8-10-14)17(21)19(23)20(24)18(22)16-11-13-5-3-4-6-15(13)26-16/h3-11H,1-2H3/b19-17+,20-18+
InChIKeyUZYVIBGKWYMPLU-XPWSMXQVSA-N
MW377.41 g/mol
LogP6.88
Rot. Bonds4

About 4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline

4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline (PubChem CID 10619596) has the molecular formula C20H15F4NS and a molecular weight of 377.41 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline
PubChem CID10619596
Molecular FormulaC20H15F4NS
Molecular Weight377.41 g/mol
Exact Mass377.09
IUPAC Name4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C(F)=C(F)/C(F)=C(\F)c2cc3ccccc3s2)cc1
InChIInChI=1S/C20H15F4NS/c1-25(2)14-9-7-12(8-10-14)17(21)19(23)20(24)18(22)16-11-13-5-3-4-6-15(13)26-16/h3-11H,1-2H3/b19-17+,20-18+
InChIKeyUZYVIBGKWYMPLU-XPWSMXQVSA-N
XLogP6.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline
CID 12965114
3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide
CID 2824353
1-(1-Benzothiophen-3-yl)piperidine
CID 281089
1-(2-Phenyl-1-benzothiophen-3-yl)piperidine
CID 11208609
N-methyl-N-phenyldibenzothiophen-2-amine
CID 90181893
(1)Benzothieno(3,2-c)pyridine, 1,2,3,4-tetrahydro-2-(4-methylphenyl)-4-phenyl-, hydrochloride
CID 3053929
2-[4-(Dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile
CID 46228108
3-[3-(aminomethyl)-1-benzothiophen-2-yl]-N,N-dimethylaniline
CID 46228260
1-Dibenzothiophen-2-ylpyrrolidine
CID 168285114
N,N-diethyldibenzothiophen-2-amine
CID 168287033
4-(1-Benzothiophen-2-yl)-N,N-dimethylaniline
CID 49817793
N,N-diphenyl-1-benzothiophen-2-amine
CID 101514153

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline (CID 10619596) is 4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline is CN(C)c1ccc(/C(F)=C(F)/C(F)=C(\F)c2cc3ccccc3s2)cc1.
What is the InChIKey of 4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline?
The InChIKey is UZYVIBGKWYMPLU-XPWSMXQVSA-N. The full InChI is InChI=1S/C20H15F4NS/c1-25(2)14-9-7-12(8-10-14)17(21)19(23)20(24)18(22)16-11-13-5-3-4-6-15(13)26-16/h3-11H,1-2H3/b19-17+,20-18+.
What are the key properties of 4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline?
4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline has a molecular weight of 377.41 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(1-benzothiophen-2-yl)-1,2,3,4-tetrafluorobuta-1,3-dienyl]-N,N-dimethylaniline is sourced from PubChem (CID 10619596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).