1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene

C16H12F4 — CID 138465045

IUPAC1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene
SMILESC=C(/C=C\C(=C)c1ccc(/C(F)=C\F)cc1)/C(F)=C\F
InChIInChI=1S/C16H12F4/c1-11(3-4-12(2)15(19)9-17)13-5-7-14(8-6-13)16(20)10-18/h3-10H,1-2H2/b4-3-,15-9+,16-10+
InChIKeySYPWNYTUFWHAHB-JUTYKQNRSA-N
MW280.26 g/mol
LogP5.83
Rot. Bonds5

About 1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene

1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene (PubChem CID 138465045) has the molecular formula C16H12F4 and a molecular weight of 280.26 g/mol. Its IUPAC name is 1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene.

Molecular Properties

Compound Name1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene
PubChem CID138465045
Molecular FormulaC16H12F4
Molecular Weight280.26 g/mol
Exact Mass280.09
IUPAC Name1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene
SMILESC=C(/C=C\C(=C)c1ccc(/C(F)=C\F)cc1)/C(F)=C\F
InChIInChI=1S/C16H12F4/c1-11(3-4-12(2)15(19)9-17)13-5-7-14(8-6-13)16(20)10-18/h3-10H,1-2H2/b4-3-,15-9+,16-10+
InChIKeySYPWNYTUFWHAHB-JUTYKQNRSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.26
LogP ≤ 55.83
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

4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride
CID 134267997
1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene
CID 144724093
(1Z)-3-phenylbuta-1,3-dien-1-amine
CID 118909189
1-buta-1,3-dien-2-yl-4-fluorobenzene
CID 45090452
ethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane
CID 143935348
1-ethyl-4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]benzene
CID 142017395
ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-4-methylbenzene
CID 143170529
1-ethyl-4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]benzene;methane
CID 142017394
ethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile
CID 145180646
ethane;[(3Z)-penta-1,3-dien-2-yl]benzene
CID 142853648
ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene
CID 143259636
4-buta-1,3-dien-2-ylphenol
CID 88757027

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene?
The IUPAC name of 1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene (CID 138465045) is 1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene.
What is the SMILES notation for 1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene?
The canonical SMILES for 1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene is C=C(/C=C\C(=C)c1ccc(/C(F)=C\F)cc1)/C(F)=C\F.
What is the InChIKey of 1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene?
The InChIKey is SYPWNYTUFWHAHB-JUTYKQNRSA-N. The full InChI is InChI=1S/C16H12F4/c1-11(3-4-12(2)15(19)9-17)13-5-7-14(8-6-13)16(20)10-18/h3-10H,1-2H2/b4-3-,15-9+,16-10+.
What are the key properties of 1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene?
1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene has a molecular weight of 280.26 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene is sourced from PubChem (CID 138465045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).