1-cyclohexyl-2-fluoro-2-(trifluoromethyl)pent-4-en-1-one

C12H16F4O — CID 11139606

IUPAC1-cyclohexyl-2-fluoro-2-(trifluoromethyl)pent-4-en-1-one
SMILESC=CCC(F)(C(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H16F4O/c1-2-8-11(13,12(14,15)16)10(17)9-6-4-3-5-7-9/h2,9H,1,3-8H2
InChIKeyBDEJQTZIUAXAAT-UHFFFAOYSA-N
MW252.25 g/mol
LogP3.98
Rot. Bonds4

About 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)pent-4-en-1-one

1-cyclohexyl-2-fluoro-2-(trifluoromethyl)pent-4-en-1-one (PubChem CID 11139606) has the molecular formula C12H16F4O and a molecular weight of 252.25 g/mol. Its IUPAC name is 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)pent-4-en-1-one.

Molecular Properties

Compound Name1-cyclohexyl-2-fluoro-2-(trifluoromethyl)pent-4-en-1-one
PubChem CID11139606
Molecular FormulaC12H16F4O
Molecular Weight252.25 g/mol
Exact Mass252.11
IUPAC Name1-cyclohexyl-2-fluoro-2-(trifluoromethyl)pent-4-en-1-one
SMILESC=CCC(F)(C(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H16F4O/c1-2-8-11(13,12(14,15)16)10(17)9-6-4-3-5-7-9/h2,9H,1,3-8H2
InChIKeyBDEJQTZIUAXAAT-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 53.98
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 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)pent-4-en-1-one?
The IUPAC name of 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)pent-4-en-1-one (CID 11139606) is 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)pent-4-en-1-one.
What is the SMILES notation for 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)pent-4-en-1-one?
The canonical SMILES for 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)pent-4-en-1-one is C=CCC(F)(C(=O)C1CCCCC1)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)pent-4-en-1-one?
The InChIKey is BDEJQTZIUAXAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4O/c1-2-8-11(13,12(14,15)16)10(17)9-6-4-3-5-7-9/h2,9H,1,3-8H2.
What are the key properties of 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)pent-4-en-1-one?
1-cyclohexyl-2-fluoro-2-(trifluoromethyl)pent-4-en-1-one has a molecular weight of 252.25 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)pent-4-en-1-one is sourced from PubChem (CID 11139606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).