1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one

C11H15F3O — CID 105083130

IUPAC1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one
SMILESC=CCC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3O/c1-2-3-10(15)8-4-6-9(7-5-8)11(12,13)14/h2,8-9H,1,3-7H2
InChIKeyBJVRANBUYVVJDV-UHFFFAOYSA-N
MW220.23 g/mol
LogP3.50
Rot. Bonds3

About 1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one

1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one (PubChem CID 105083130) has the molecular formula C11H15F3O and a molecular weight of 220.23 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one
PubChem CID105083130
Molecular FormulaC11H15F3O
Molecular Weight220.23 g/mol
Exact Mass220.11
IUPAC Name1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one
SMILESC=CCC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3O/c1-2-3-10(15)8-4-6-9(7-5-8)11(12,13)14/h2,8-9H,1,3-7H2
InChIKeyBJVRANBUYVVJDV-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(trifluoromethyl)cyclohexyl]pent-4-yn-1-one
CID 105100780
1-(3,4-dimethylcyclohexyl)but-3-en-1-one
CID 116659531
oxo-bis[2-oxo-2-[4-(trifluoromethyl)cyclohexyl]ethoxy]phosphanium
CID 118623068
1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
CID 171938889
2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
CID 105119465
2-(2,4-dichlorophenyl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105088329
1-(1,2,2-trifluoroethenyl)-4-(trifluoromethyl)cyclohexane
CID 19961262
2-(1-ethylimidazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105115224
2-(4-chloro-3-fluorophenyl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 107890896
2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 134192365
(3,5-dimethylcyclohexyl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105105172
N-[(3-bromocyclopentyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106127906

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one?
The IUPAC name of 1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one (CID 105083130) is 1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one.
What is the SMILES notation for 1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one?
The canonical SMILES for 1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one is C=CCC(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one?
The InChIKey is BJVRANBUYVVJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O/c1-2-3-10(15)8-4-6-9(7-5-8)11(12,13)14/h2,8-9H,1,3-7H2.
What are the key properties of 1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one?
1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one has a molecular weight of 220.23 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one is sourced from PubChem (CID 105083130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).