4-[2-[3-(1,1-difluoroethyl)phenyl]buta-2,3-dienyl]-1,2-dimethylbenzene

C20H20F2 — CID 169204774

IUPAC4-[2-[3-(1,1-difluoroethyl)phenyl]buta-2,3-dienyl]-1,2-dimethylbenzene
SMILESC=C=C(Cc1ccc(C)c(C)c1)c1cccc(C(C)(F)F)c1
InChIInChI=1S/C20H20F2/c1-5-17(12-16-10-9-14(2)15(3)11-16)18-7-6-8-19(13-18)20(4,21)22/h6-11,13H,1,12H2,2-4H3
InChIKeyFZCWUXPUWWHZFL-UHFFFAOYSA-N
MW298.38 g/mol
LogP5.83
Rot. Bonds4

About 4-[2-[3-(1,1-difluoroethyl)phenyl]buta-2,3-dienyl]-1,2-dimethylbenzene

4-[2-[3-(1,1-difluoroethyl)phenyl]buta-2,3-dienyl]-1,2-dimethylbenzene (PubChem CID 169204774) has the molecular formula C20H20F2 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-[2-[3-(1,1-difluoroethyl)phenyl]buta-2,3-dienyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-[3-(1,1-difluoroethyl)phenyl]buta-2,3-dienyl]-1,2-dimethylbenzene
PubChem CID169204774
Molecular FormulaC20H20F2
Molecular Weight298.38 g/mol
Exact Mass298.15
IUPAC Name4-[2-[3-(1,1-difluoroethyl)phenyl]buta-2,3-dienyl]-1,2-dimethylbenzene
SMILESC=C=C(Cc1ccc(C)c(C)c1)c1cccc(C(C)(F)F)c1
InChIInChI=1S/C20H20F2/c1-5-17(12-16-10-9-14(2)15(3)11-16)18-7-6-8-19(13-18)20(4,21)22/h6-11,13H,1,12H2,2-4H3
InChIKeyFZCWUXPUWWHZFL-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.38
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1,1-difluoroethyl)phenyl]buta-2,3-dienyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-[3-(1,1-difluoroethyl)phenyl]buta-2,3-dienyl]-1,2-dimethylbenzene (CID 169204774) is 4-[2-[3-(1,1-difluoroethyl)phenyl]buta-2,3-dienyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-[3-(1,1-difluoroethyl)phenyl]buta-2,3-dienyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-[3-(1,1-difluoroethyl)phenyl]buta-2,3-dienyl]-1,2-dimethylbenzene is C=C=C(Cc1ccc(C)c(C)c1)c1cccc(C(C)(F)F)c1.
What is the InChIKey of 4-[2-[3-(1,1-difluoroethyl)phenyl]buta-2,3-dienyl]-1,2-dimethylbenzene?
The InChIKey is FZCWUXPUWWHZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2/c1-5-17(12-16-10-9-14(2)15(3)11-16)18-7-6-8-19(13-18)20(4,21)22/h6-11,13H,1,12H2,2-4H3.
What are the key properties of 4-[2-[3-(1,1-difluoroethyl)phenyl]buta-2,3-dienyl]-1,2-dimethylbenzene?
4-[2-[3-(1,1-difluoroethyl)phenyl]buta-2,3-dienyl]-1,2-dimethylbenzene has a molecular weight of 298.38 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1,1-difluoroethyl)phenyl]buta-2,3-dienyl]-1,2-dimethylbenzene is sourced from PubChem (CID 169204774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).