2-(trifluoromethoxymethyl)buta-1,3-diene

C6H7F3O — CID 59097403

IUPAC2-(trifluoromethoxymethyl)buta-1,3-diene
SMILESC=CC(=C)COC(F)(F)F
InChIInChI=1S/C6H7F3O/c1-3-5(2)4-10-6(7,8)9/h3H,1-2,4H2
InChIKeyVYOHUOZHRSYSLO-UHFFFAOYSA-N
MW152.11 g/mol
LogP2.27
Rot. Bonds3

About 2-(trifluoromethoxymethyl)buta-1,3-diene

2-(trifluoromethoxymethyl)buta-1,3-diene (PubChem CID 59097403) has the molecular formula C6H7F3O and a molecular weight of 152.11 g/mol. Its IUPAC name is 2-(trifluoromethoxymethyl)buta-1,3-diene.

Molecular Properties

Compound Name2-(trifluoromethoxymethyl)buta-1,3-diene
PubChem CID59097403
Molecular FormulaC6H7F3O
Molecular Weight152.11 g/mol
Exact Mass152.04
IUPAC Name2-(trifluoromethoxymethyl)buta-1,3-diene
SMILESC=CC(=C)COC(F)(F)F
InChIInChI=1S/C6H7F3O/c1-3-5(2)4-10-6(7,8)9/h3H,1-2,4H2
InChIKeyVYOHUOZHRSYSLO-UHFFFAOYSA-N
XLogP2.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 52.27
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

(3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane
CID 169142514
2-(prop-2-enoxymethyl)buta-1,3-diene
CID 13347168
tert-butyl-dimethyl-(2-methylidenebut-3-enoxy)silane
CID 10058581
(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene
CID 142987715
[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propyl] prop-2-enoate
CID 19824845
7-methyl-3-methylidene-8-[tris(2-methyl-6-methylideneocta-2,7-dienoxy)methoxy]octa-1,6-diene
CID 54253605
3-methylidenepent-1-ene
CID 18850
1-iodo-4-methylidenehexa-1,5-diene
CID 173281600
3,3-difluoro-2-methoxypent-1-ene
CID 143721934
trifluoromethyl prop-2-enoate
CID 10197737
2-methylidenebut-3-enoxymethylbenzene
CID 11275317
ethane-1,2-diol;prop-2-enoic acid;trifluoro(trifluoromethoxy)methane
CID 175354998

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxymethyl)buta-1,3-diene?
The IUPAC name of 2-(trifluoromethoxymethyl)buta-1,3-diene (CID 59097403) is 2-(trifluoromethoxymethyl)buta-1,3-diene.
What is the SMILES notation for 2-(trifluoromethoxymethyl)buta-1,3-diene?
The canonical SMILES for 2-(trifluoromethoxymethyl)buta-1,3-diene is C=CC(=C)COC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxymethyl)buta-1,3-diene?
The InChIKey is VYOHUOZHRSYSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O/c1-3-5(2)4-10-6(7,8)9/h3H,1-2,4H2.
What are the key properties of 2-(trifluoromethoxymethyl)buta-1,3-diene?
2-(trifluoromethoxymethyl)buta-1,3-diene has a molecular weight of 152.11 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxymethyl)buta-1,3-diene is sourced from PubChem (CID 59097403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).