[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene

C16H14F6 — CID 126625678

IUPAC[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene
SMILESC=C/C=C\C(=C/C)C(c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H14F6/c1-3-5-9-12(4-2)14(15(17,18)19,16(20,21)22)13-10-7-6-8-11-13/h3-11H,1H2,2H3/b9-5-,12-4+
InChIKeyQDEFMKJTJHFFFK-WQPWRAGBSA-N
MW320.28 g/mol
LogP5.74
Rot. Bonds4

About [(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene

[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene (PubChem CID 126625678) has the molecular formula C16H14F6 and a molecular weight of 320.28 g/mol. Its IUPAC name is [(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene.

Molecular Properties

Compound Name[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene
PubChem CID126625678
Molecular FormulaC16H14F6
Molecular Weight320.28 g/mol
Exact Mass320.10
IUPAC Name[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene
SMILESC=C/C=C\C(=C/C)C(c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H14F6/c1-3-5-9-12(4-2)14(15(17,18)19,16(20,21)22)13-10-7-6-8-11-13/h3-11H,1H2,2H3/b9-5-,12-4+
InChIKeyQDEFMKJTJHFFFK-WQPWRAGBSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.28
LogP ≤ 55.74
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

ethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene
CID 143793205
ethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol
CID 143899339
(2E,3Z)-2-ethylidene-1-(1-methylpiperidin-4-yl)-1-phenylhexa-3,5-dien-1-ol
CID 142195897
ethane;[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]benzene
CID 144915066
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
(1-methoxy-2-methylidene-1-phenylhexa-3,5-dienyl)benzene
CID 123268575
3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid
CID 90031724
ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
CID 142223865
[(1E,3Z)-2-methylhexa-1,3,5-trienyl]benzene
CID 143291688
3-ethylidenehepta-4,6-dien-2-ylbenzene
CID 123397976
(2E,3Z)-2-ethylidene-1-phenylhexa-3,5-dien-1-ol
CID 134199726
[(2E,4Z)-hepta-2,4,6-trien-3-yl]-dimethyl-phenylsilane
CID 174010632

Frequently Asked Questions

What is the IUPAC name of [(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene?
The IUPAC name of [(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene (CID 126625678) is [(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene.
What is the SMILES notation for [(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene?
The canonical SMILES for [(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene is C=C/C=C\C(=C/C)C(c1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene?
The InChIKey is QDEFMKJTJHFFFK-WQPWRAGBSA-N. The full InChI is InChI=1S/C16H14F6/c1-3-5-9-12(4-2)14(15(17,18)19,16(20,21)22)13-10-7-6-8-11-13/h3-11H,1H2,2H3/b9-5-,12-4+.
What are the key properties of [(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene?
[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene has a molecular weight of 320.28 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene is sourced from PubChem (CID 126625678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).