5-(trifluoromethoxymethyl)hepta-1,3-diene

C9H13F3O — CID 123311257

IUPAC5-(trifluoromethoxymethyl)hepta-1,3-diene
SMILESC=CC=CC(CC)COC(F)(F)F
InChIInChI=1S/C9H13F3O/c1-3-5-6-8(4-2)7-13-9(10,11)12/h3,5-6,8H,1,4,7H2,2H3
InChIKeyYBSCYOZIISOTGN-UHFFFAOYSA-N
MW194.20 g/mol
LogP3.29
Rot. Bonds5

About 5-(trifluoromethoxymethyl)hepta-1,3-diene

5-(trifluoromethoxymethyl)hepta-1,3-diene (PubChem CID 123311257) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is 5-(trifluoromethoxymethyl)hepta-1,3-diene.

Molecular Properties

Compound Name5-(trifluoromethoxymethyl)hepta-1,3-diene
PubChem CID123311257
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name5-(trifluoromethoxymethyl)hepta-1,3-diene
SMILESC=CC=CC(CC)COC(F)(F)F
InChIInChI=1S/C9H13F3O/c1-3-5-6-8(4-2)7-13-9(10,11)12/h3,5-6,8H,1,4,7H2,2H3
InChIKeyYBSCYOZIISOTGN-UHFFFAOYSA-N
XLogP3.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Methoxyethyl)cyclopenta-1,3-diene
CID 12159223
(Z)-4-(methoxymethyl)-4-(trifluoromethyl)hex-2-ene
CID 89023580
1,5-Difluoro-6-(methoxymethyl)cyclohexa-1,3-diene
CID 89099264
2-Fluoro-5-(methoxymethyl)cyclohexa-1,3-diene
CID 89270544
5-(Methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 89270545
(6R)-1-(difluoromethoxy)-6-methylcyclohexa-1,3-diene
CID 89339975
1,3-Difluoro-5-(methoxymethyl)-6-methylcyclohexa-1,3-diene
CID 89951641
(E)-1-ethoxy-2,2-difluoro-6-methylhept-3-ene
CID 118527065
2-Ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene
CID 129180605
(2Z,4Z,6E)-6-(fluoromethylidene)-8-methoxyocta-2,4-diene
CID 130308041
(3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene
CID 130390103
(5Z)-1-(difluoromethoxy)-5-methylocta-3,5-diene
CID 134365653

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethoxymethyl)hepta-1,3-diene?
The IUPAC name of 5-(trifluoromethoxymethyl)hepta-1,3-diene (CID 123311257) is 5-(trifluoromethoxymethyl)hepta-1,3-diene.
What is the SMILES notation for 5-(trifluoromethoxymethyl)hepta-1,3-diene?
The canonical SMILES for 5-(trifluoromethoxymethyl)hepta-1,3-diene is C=CC=CC(CC)COC(F)(F)F.
What is the InChIKey of 5-(trifluoromethoxymethyl)hepta-1,3-diene?
The InChIKey is YBSCYOZIISOTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O/c1-3-5-6-8(4-2)7-13-9(10,11)12/h3,5-6,8H,1,4,7H2,2H3.
What are the key properties of 5-(trifluoromethoxymethyl)hepta-1,3-diene?
5-(trifluoromethoxymethyl)hepta-1,3-diene has a molecular weight of 194.20 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethoxymethyl)hepta-1,3-diene is sourced from PubChem (CID 123311257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).