3,3,4,4,4-pentafluorobut-1-ene;propan-2-one

C7H9F5O — CID 158063415

IUPAC3,3,4,4,4-pentafluorobut-1-ene;propan-2-one
SMILESC=CC(F)(F)C(F)(F)F.CC(C)=O
InChIInChI=1S/C4H3F5.C3H6O/c1-2-3(5,6)4(7,8)9;1-3(2)4/h2H,1H2;1-2H3
InChIKeyFKXVVPCGEIHVOY-UHFFFAOYSA-N
MW204.14 g/mol
LogP2.97
Rot. Bonds1

About 3,3,4,4,4-pentafluorobut-1-ene;propan-2-one

3,3,4,4,4-pentafluorobut-1-ene;propan-2-one (PubChem CID 158063415) has the molecular formula C7H9F5O and a molecular weight of 204.14 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobut-1-ene;propan-2-one.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobut-1-ene;propan-2-one
PubChem CID158063415
Molecular FormulaC7H9F5O
Molecular Weight204.14 g/mol
Exact Mass204.06
IUPAC Name3,3,4,4,4-pentafluorobut-1-ene;propan-2-one
SMILESC=CC(F)(F)C(F)(F)F.CC(C)=O
InChIInChI=1S/C4H3F5.C3H6O/c1-2-3(5,6)4(7,8)9;1-3(2)4/h2H,1H2;1-2H3
InChIKeyFKXVVPCGEIHVOY-UHFFFAOYSA-N
XLogP2.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.14
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluorobut-1-ene;propan-2-one?
The IUPAC name of 3,3,4,4,4-pentafluorobut-1-ene;propan-2-one (CID 158063415) is 3,3,4,4,4-pentafluorobut-1-ene;propan-2-one.
What is the SMILES notation for 3,3,4,4,4-pentafluorobut-1-ene;propan-2-one?
The canonical SMILES for 3,3,4,4,4-pentafluorobut-1-ene;propan-2-one is C=CC(F)(F)C(F)(F)F.CC(C)=O.
What is the InChIKey of 3,3,4,4,4-pentafluorobut-1-ene;propan-2-one?
The InChIKey is FKXVVPCGEIHVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F5.C3H6O/c1-2-3(5,6)4(7,8)9;1-3(2)4/h2H,1H2;1-2H3.
What are the key properties of 3,3,4,4,4-pentafluorobut-1-ene;propan-2-one?
3,3,4,4,4-pentafluorobut-1-ene;propan-2-one has a molecular weight of 204.14 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobut-1-ene;propan-2-one is sourced from PubChem (CID 158063415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).