4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one

C10H13F3O — CID 83261111

IUPAC4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one
SMILESO=C1CC=C(CCCC(F)(F)F)CC1
InChIInChI=1S/C10H13F3O/c11-10(12,13)7-1-2-8-3-5-9(14)6-4-8/h3H,1-2,4-7H2
InChIKeyCXSHQQVLYYYDCG-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.40
Rot. Bonds3

About 4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one

4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one (PubChem CID 83261111) has the molecular formula C10H13F3O and a molecular weight of 206.21 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one
PubChem CID83261111
Molecular FormulaC10H13F3O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one
SMILESO=C1CC=C(CCCC(F)(F)F)CC1
InChIInChI=1S/C10H13F3O/c11-10(12,13)7-1-2-8-3-5-9(14)6-4-8/h3H,1-2,4-7H2
InChIKeyCXSHQQVLYYYDCG-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one?
The IUPAC name of 4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one (CID 83261111) is 4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one.
What is the SMILES notation for 4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one?
The canonical SMILES for 4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one is O=C1CC=C(CCCC(F)(F)F)CC1.
What is the InChIKey of 4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one?
The InChIKey is CXSHQQVLYYYDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O/c11-10(12,13)7-1-2-8-3-5-9(14)6-4-8/h3H,1-2,4-7H2.
What are the key properties of 4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one?
4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one has a molecular weight of 206.21 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one is sourced from PubChem (CID 83261111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).