3-fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene

C8H8F4O — CID 134568810

IUPAC3-fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene
SMILESC=CCC=C(F)C(=C)OC(F)(F)F
InChIInChI=1S/C8H8F4O/c1-3-4-5-7(9)6(2)13-8(10,11)12/h3,5H,1-2,4H2
InChIKeyYIOCKOICAKGURS-UHFFFAOYSA-N
MW196.14 g/mol
LogP3.47
Rot. Bonds4

About 3-fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene

3-fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene (PubChem CID 134568810) has the molecular formula C8H8F4O and a molecular weight of 196.14 g/mol. Its IUPAC name is 3-fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene.

Molecular Properties

Compound Name3-fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene
PubChem CID134568810
Molecular FormulaC8H8F4O
Molecular Weight196.14 g/mol
Exact Mass196.05
IUPAC Name3-fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene
SMILESC=CCC=C(F)C(=C)OC(F)(F)F
InChIInChI=1S/C8H8F4O/c1-3-4-5-7(9)6(2)13-8(10,11)12/h3,5H,1-2,4H2
InChIKeyYIOCKOICAKGURS-UHFFFAOYSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(Difluoromethoxy)cyclohexa-1,3-diene
CID 18363256
2-(1,1,2,2-Tetrafluoroethoxy)cyclohexa-1,3-diene
CID 18427019
2-(Trifluoromethoxy)cyclohexa-1,3-diene
CID 18614397
2-(1,2,2-Trifluoroethenoxy)cyclohexa-1,3-diene
CID 18990478
3,4,5,5,6,6,6-Heptafluoro-2-(3,4,5,5,6,6,6-heptafluorohexa-1,3-dien-2-yloxy)hexa-1,3-diene
CID 53655104
6-Fluoro-2-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-diene
CID 58898152
3-Fluoro-7-methyl-4-(trifluoromethoxy)cyclohepta-1,3,5-triene
CID 68394242
(2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene
CID 88535524
(3Z,5Z)-5-methyl-2-(trifluoromethoxy)hepta-1,3,5-triene
CID 89220895
(2Z,4E)-3-methyl-4-(trifluoromethoxy)hexa-2,4-diene
CID 89672815
3,4,5,5,6,6-Hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene
CID 90122598
3,4,5,6,6,6-Hexafluoro-2-(3,4,5,6,6,6-hexafluoro-5-methylhexa-1,3-dien-2-yl)oxy-5-methylhexa-1,3-diene
CID 90122674

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene?
The IUPAC name of 3-fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene (CID 134568810) is 3-fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene.
What is the SMILES notation for 3-fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene?
The canonical SMILES for 3-fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene is C=CCC=C(F)C(=C)OC(F)(F)F.
What is the InChIKey of 3-fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene?
The InChIKey is YIOCKOICAKGURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4O/c1-3-4-5-7(9)6(2)13-8(10,11)12/h3,5H,1-2,4H2.
What are the key properties of 3-fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene?
3-fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene has a molecular weight of 196.14 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene is sourced from PubChem (CID 134568810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).