3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene

C5H2F8 — CID 10899977

IUPAC3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene
SMILESC=C(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H2F8/c1-2(4(8,9)10)3(6,7)5(11,12)13/h1H2
InChIKeyNTJPBRSQUATARU-UHFFFAOYSA-N
MW214.05 g/mol
LogP3.30
Rot. Bonds1

About 3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene

3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene (PubChem CID 10899977) has the molecular formula C5H2F8 and a molecular weight of 214.05 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene
PubChem CID10899977
Molecular FormulaC5H2F8
Molecular Weight214.05 g/mol
Exact Mass214.00
IUPAC Name3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene
SMILESC=C(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H2F8/c1-2(4(8,9)10)3(6,7)5(11,12)13/h1H2
InChIKeyNTJPBRSQUATARU-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.05
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoro-2-(trifluoromethyl)-1-propene
CID 91450
3,4,4,4-Tetrafluoro-3-(trifluoromethyl)but-1-ene
CID 2777831
(1Z)-1,3,4,4,4-Pentafluoro-3-(trifluoromethyl)but-1-ene
CID 23233249
(1E)-1,3,4,4,4-Pentafluoro-3-(trifluoromethyl)but-1-ene
CID 23233250
1,1,3,4,4,4-Hexafluoro-3-(trifluoromethyl)but-1-ene
CID 54420071
1,3,4,4,4-Pentafluoro-3-(trifluoromethyl)but-1-ene
CID 74023403
1,3,3,3-Tetrafluoro-2-(trifluoromethyl)propene
CID 12633092
1,1-Difluoro-2-(trifluoromethyl)but-1-ene
CID 13115975
3,3-Bis(trifluoromethyl)allene
CID 13267239
1,1,4,4,4-Pentafluoro-2-(trifluoromethyl)but-1-ene
CID 45933683
2,3-Bis(trifluoromethyl)-1,3-butadiene
CID 85966595
1,2,4,4,4-Pentafluoro-3,3-bis(trifluoromethyl)-2-butene
CID 5378161

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene?
The IUPAC name of 3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene (CID 10899977) is 3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene?
The canonical SMILES for 3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene is C=C(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene?
The InChIKey is NTJPBRSQUATARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F8/c1-2(4(8,9)10)3(6,7)5(11,12)13/h1H2.
What are the key properties of 3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene?
3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene has a molecular weight of 214.05 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene is sourced from PubChem (CID 10899977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).