4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one

C8H9F3O — CID 123943535

IUPAC4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one
SMILESCC(=O)C=C(C1CC1)C(F)(F)F
InChIInChI=1S/C8H9F3O/c1-5(12)4-7(6-2-3-6)8(9,10)11/h4,6H,2-3H2,1H3
InChIKeyABGPZWFHZCGULR-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.47
Rot. Bonds2

About 4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one

4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one (PubChem CID 123943535) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one.

Molecular Properties

Compound Name4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one
PubChem CID123943535
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one
SMILESCC(=O)C=C(C1CC1)C(F)(F)F
InChIInChI=1S/C8H9F3O/c1-5(12)4-7(6-2-3-6)8(9,10)11/h4,6H,2-3H2,1H3
InChIKeyABGPZWFHZCGULR-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one?
The IUPAC name of 4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one (CID 123943535) is 4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one.
What is the SMILES notation for 4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one?
The canonical SMILES for 4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one is CC(=O)C=C(C1CC1)C(F)(F)F.
What is the InChIKey of 4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one?
The InChIKey is ABGPZWFHZCGULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-5(12)4-7(6-2-3-6)8(9,10)11/h4,6H,2-3H2,1H3.
What are the key properties of 4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one?
4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one has a molecular weight of 178.15 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one is sourced from PubChem (CID 123943535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).