1-(cyclohexen-1-yl)-4,4,4-trifluorobutane-1,3-dione

C10H11F3O2 — CID 18624089

IUPAC1-(cyclohexen-1-yl)-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)C1=CCCCC1
InChIInChI=1S/C10H11F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h4H,1-3,5-6H2
InChIKeyFVGJTVWQNKJTEV-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.58
Rot. Bonds3

About 1-(cyclohexen-1-yl)-4,4,4-trifluorobutane-1,3-dione

1-(cyclohexen-1-yl)-4,4,4-trifluorobutane-1,3-dione (PubChem CID 18624089) has the molecular formula C10H11F3O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-4,4,4-trifluorobutane-1,3-dione
PubChem CID18624089
Molecular FormulaC10H11F3O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Name1-(cyclohexen-1-yl)-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)C1=CCCCC1
InChIInChI=1S/C10H11F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h4H,1-3,5-6H2
InChIKeyFVGJTVWQNKJTEV-UHFFFAOYSA-N
XLogP2.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-(cyclohexen-1-yl)-4,4,4-trifluorobutane-1,3-dione (CID 18624089) is 1-(cyclohexen-1-yl)-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-(cyclohexen-1-yl)-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-(cyclohexen-1-yl)-4,4,4-trifluorobutane-1,3-dione is O=C(CC(=O)C(F)(F)F)C1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is FVGJTVWQNKJTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h4H,1-3,5-6H2.
What are the key properties of 1-(cyclohexen-1-yl)-4,4,4-trifluorobutane-1,3-dione?
1-(cyclohexen-1-yl)-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 220.19 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 18624089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).