3-fluoro-3-(trifluoromethoxy)but-1-ene

C5H6F4O — CID 134560082

IUPAC3-fluoro-3-(trifluoromethoxy)but-1-ene
SMILESC=CC(C)(F)OC(F)(F)F
InChIInChI=1S/C5H6F4O/c1-3-4(2,6)10-5(7,8)9/h3H,1H2,2H3
InChIKeyLNRPOXURNIRICB-UHFFFAOYSA-N
MW158.09 g/mol
LogP2.39
Rot. Bonds2

About 3-fluoro-3-(trifluoromethoxy)but-1-ene

3-fluoro-3-(trifluoromethoxy)but-1-ene (PubChem CID 134560082) has the molecular formula C5H6F4O and a molecular weight of 158.09 g/mol. Its IUPAC name is 3-fluoro-3-(trifluoromethoxy)but-1-ene.

Molecular Properties

Compound Name3-fluoro-3-(trifluoromethoxy)but-1-ene
PubChem CID134560082
Molecular FormulaC5H6F4O
Molecular Weight158.09 g/mol
Exact Mass158.04
IUPAC Name3-fluoro-3-(trifluoromethoxy)but-1-ene
SMILESC=CC(C)(F)OC(F)(F)F
InChIInChI=1S/C5H6F4O/c1-3-4(2,6)10-5(7,8)9/h3H,1H2,2H3
InChIKeyLNRPOXURNIRICB-UHFFFAOYSA-N
XLogP2.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.09
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(trifluoromethoxy)but-1-ene?
The IUPAC name of 3-fluoro-3-(trifluoromethoxy)but-1-ene (CID 134560082) is 3-fluoro-3-(trifluoromethoxy)but-1-ene.
What is the SMILES notation for 3-fluoro-3-(trifluoromethoxy)but-1-ene?
The canonical SMILES for 3-fluoro-3-(trifluoromethoxy)but-1-ene is C=CC(C)(F)OC(F)(F)F.
What is the InChIKey of 3-fluoro-3-(trifluoromethoxy)but-1-ene?
The InChIKey is LNRPOXURNIRICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F4O/c1-3-4(2,6)10-5(7,8)9/h3H,1H2,2H3.
What are the key properties of 3-fluoro-3-(trifluoromethoxy)but-1-ene?
3-fluoro-3-(trifluoromethoxy)but-1-ene has a molecular weight of 158.09 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(trifluoromethoxy)but-1-ene is sourced from PubChem (CID 134560082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).