4-[2-[3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile

C28H29FN2S — CID 174165867

IUPAC4-[2-[3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile
SMILESC=Cc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc(C=C)c(CN(C)CC(C)(C)C)c2)s1
InChIInChI=1S/C28H29FN2S/c1-7-19-9-11-21(13-23(19)17-31(6)18-28(3,4)5)27-25(15-24(8-2)32-27)20-10-12-22(16-30)26(29)14-20/h7-15H,1-2,17-18H2,3-6H3
InChIKeyHUCHHSBOBFSWJE-UHFFFAOYSA-N
MW444.62 g/mol
LogP7.86
Rot. Bonds7

About 4-[2-[3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile

4-[2-[3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174165867) has the molecular formula C28H29FN2S and a molecular weight of 444.62 g/mol. Its IUPAC name is 4-[2-[3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile
PubChem CID174165867
Molecular FormulaC28H29FN2S
Molecular Weight444.62 g/mol
Exact Mass444.20
IUPAC Name4-[2-[3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile
SMILESC=Cc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc(C=C)c(CN(C)CC(C)(C)C)c2)s1
InChIInChI=1S/C28H29FN2S/c1-7-19-9-11-21(13-23(19)17-31(6)18-28(3,4)5)27-25(15-24(8-2)32-27)20-10-12-22(16-30)26(29)14-20/h7-15H,1-2,17-18H2,3-6H3
InChIKeyHUCHHSBOBFSWJE-UHFFFAOYSA-N
XLogP7.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile (CID 174165867) is 4-[2-[3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile is C=Cc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc(C=C)c(CN(C)CC(C)(C)C)c2)s1.
What is the InChIKey of 4-[2-[3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is HUCHHSBOBFSWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2S/c1-7-19-9-11-21(13-23(19)17-31(6)18-28(3,4)5)27-25(15-24(8-2)32-27)20-10-12-22(16-30)26(29)14-20/h7-15H,1-2,17-18H2,3-6H3.
What are the key properties of 4-[2-[3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile?
4-[2-[3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 444.62 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174165867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).