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

C12H17F3O — CID 105112589

IUPAC3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one
SMILESC=C(C)CC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3O/c1-8(2)7-11(16)9-3-5-10(6-4-9)12(13,14)15/h9-10H,1,3-7H2,2H3
InChIKeyANUQQMLYKHXVRU-UHFFFAOYSA-N
MW234.26 g/mol
LogP3.89
Rot. Bonds3

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

3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one (PubChem CID 105112589) has the molecular formula C12H17F3O and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one
PubChem CID105112589
Molecular FormulaC12H17F3O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one
SMILESC=C(C)CC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3O/c1-8(2)7-11(16)9-3-5-10(6-4-9)12(13,14)15/h9-10H,1,3-7H2,2H3
InChIKeyANUQQMLYKHXVRU-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.89
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 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one?
The IUPAC name of 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one (CID 105112589) is 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one?
The canonical SMILES for 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one is C=C(C)CC(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one?
The InChIKey is ANUQQMLYKHXVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O/c1-8(2)7-11(16)9-3-5-10(6-4-9)12(13,14)15/h9-10H,1,3-7H2,2H3.
What are the key properties of 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one?
3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one has a molecular weight of 234.26 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one is sourced from PubChem (CID 105112589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).