1-[4-(trifluoromethyl)cyclohexyl]pent-4-yn-1-one

C12H15F3O — CID 105100780

IUPAC1-[4-(trifluoromethyl)cyclohexyl]pent-4-yn-1-one
SMILESC#CCCC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H15F3O/c1-2-3-4-11(16)9-5-7-10(8-6-9)12(13,14)15/h1,9-10H,3-8H2
InChIKeyZDNQYZDOQFNNMS-UHFFFAOYSA-N
MW232.24 g/mol
LogP3.34
Rot. Bonds3

About 1-[4-(trifluoromethyl)cyclohexyl]pent-4-yn-1-one

1-[4-(trifluoromethyl)cyclohexyl]pent-4-yn-1-one (PubChem CID 105100780) has the molecular formula C12H15F3O and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)cyclohexyl]pent-4-yn-1-one.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)cyclohexyl]pent-4-yn-1-one
PubChem CID105100780
Molecular FormulaC12H15F3O
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name1-[4-(trifluoromethyl)cyclohexyl]pent-4-yn-1-one
SMILESC#CCCC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H15F3O/c1-2-3-4-11(16)9-5-7-10(8-6-9)12(13,14)15/h1,9-10H,3-8H2
InChIKeyZDNQYZDOQFNNMS-UHFFFAOYSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)cyclohexyl]pent-4-yn-1-one?
The IUPAC name of 1-[4-(trifluoromethyl)cyclohexyl]pent-4-yn-1-one (CID 105100780) is 1-[4-(trifluoromethyl)cyclohexyl]pent-4-yn-1-one.
What is the SMILES notation for 1-[4-(trifluoromethyl)cyclohexyl]pent-4-yn-1-one?
The canonical SMILES for 1-[4-(trifluoromethyl)cyclohexyl]pent-4-yn-1-one is C#CCCC(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(trifluoromethyl)cyclohexyl]pent-4-yn-1-one?
The InChIKey is ZDNQYZDOQFNNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O/c1-2-3-4-11(16)9-5-7-10(8-6-9)12(13,14)15/h1,9-10H,3-8H2.
What are the key properties of 1-[4-(trifluoromethyl)cyclohexyl]pent-4-yn-1-one?
1-[4-(trifluoromethyl)cyclohexyl]pent-4-yn-1-one has a molecular weight of 232.24 g/mol, XLogP of 3.34, 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]pent-4-yn-1-one is sourced from PubChem (CID 105100780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).