1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene

C21H16F6 — CID 145152074

IUPAC1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene
SMILESC=C/C(=C\C=C(/C)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F6/c1-3-15(17-8-12-19(13-9-17)21(25,26)27)5-4-14(2)16-6-10-18(11-7-16)20(22,23)24/h3-13H,1H2,2H3/b14-4+,15-5+
InChIKeyMSHDCELZAWOQLJ-VHUAAIQRSA-N
MW382.35 g/mol
LogP7.40
Rot. Bonds4

About 1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene

1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene (PubChem CID 145152074) has the molecular formula C21H16F6 and a molecular weight of 382.35 g/mol. Its IUPAC name is 1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene
PubChem CID145152074
Molecular FormulaC21H16F6
Molecular Weight382.35 g/mol
Exact Mass382.12
IUPAC Name1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene
SMILESC=C/C(=C\C=C(/C)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F6/c1-3-15(17-8-12-19(13-9-17)21(25,26)27)5-4-14(2)16-6-10-18(11-7-16)20(22,23)24/h3-13H,1H2,2H3/b14-4+,15-5+
InChIKeyMSHDCELZAWOQLJ-VHUAAIQRSA-N
XLogP7.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.35
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene
CID 59194469
[4-[(1E,3E)-1-ethenyl-4-(4-phosphanylphenyl)penta-1,3-dienyl]phenyl]phosphane
CID 138565562
3-[4-(trifluoromethyl)phenyl]but-2-enal
CID 54172947
1-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]-4-(trifluoromethyl)benzene
CID 156513207
(E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine
CID 138483354
1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene
CID 88787675
1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
CID 10488800
5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane
CID 20693033
1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene
CID 143318084
(Z)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]prop-2-enal
CID 2760760
(E)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]prop-2-enal
CID 2778980
1-(1,2-dibromoethenyl)-4-(trifluoromethyl)benzene
CID 175317835

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene (CID 145152074) is 1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene is C=C/C(=C\C=C(/C)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene?
The InChIKey is MSHDCELZAWOQLJ-VHUAAIQRSA-N. The full InChI is InChI=1S/C21H16F6/c1-3-15(17-8-12-19(13-9-17)21(25,26)27)5-4-14(2)16-6-10-18(11-7-16)20(22,23)24/h3-13H,1H2,2H3/b14-4+,15-5+.
What are the key properties of 1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene?
1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene has a molecular weight of 382.35 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 145152074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).