2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one

C12H17F3O2 — CID 10634406

IUPAC2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one
SMILESCCCCCCC1CC(=O)C=C(C(F)(F)F)O1
InChIInChI=1S/C12H17F3O2/c1-2-3-4-5-6-10-7-9(16)8-11(17-10)12(13,14)15/h8,10H,2-7H2,1H3
InChIKeyWEVAFXUICDICHK-UHFFFAOYSA-N
MW250.26 g/mol
LogP3.76
Rot. Bonds5

About 2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one

2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one (PubChem CID 10634406) has the molecular formula C12H17F3O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one
PubChem CID10634406
Molecular FormulaC12H17F3O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one
SMILESCCCCCCC1CC(=O)C=C(C(F)(F)F)O1
InChIInChI=1S/C12H17F3O2/c1-2-3-4-5-6-10-7-9(16)8-11(17-10)12(13,14)15/h8,10H,2-7H2,1H3
InChIKeyWEVAFXUICDICHK-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one
CID 162948881
(2R)-2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one
CID 162978914
(2R)-6-methyl-2-[(Z)-nonadec-10-enyl]-2,3-dihydropyran-4-one
CID 162982582
10-(6-Methyl-4-oxo-2,3-dihydropyran-2-yl)decanal
CID 101504441
(Z)-6-Methyl-2-(nonadec-10-en-1-yl)-2H-pyran-4(3H)-one
CID 91704728
(Z)-2-(henicos-12-en-1-yl)-6-methyl-2H-pyran-4(3H)-one
CID 91704729
(Z)-6-Methyl-2-(tricos-14-en-1-yl)-2H-pyran-4(3H)-one
CID 91704730
2-(14-Tricosenyl)-2,3-dihydro-6-methyl-4h-pyran-4-one
CID 53753624
6-methyl-2-[(E)-nonadec-10-enyl]-2,3-dihydropyran-4-one
CID 100938716
6-Methyl-2-nonadec-10-enyl-2,3-dihydropyran-4-one
CID 134833250
2-cyclohexyl-3,3-difluoro-6-propyl-2H-pyran-4-one
CID 102411975
1-(Cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103206642

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one?
The IUPAC name of 2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one (CID 10634406) is 2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one.
What is the SMILES notation for 2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one?
The canonical SMILES for 2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one is CCCCCCC1CC(=O)C=C(C(F)(F)F)O1.
What is the InChIKey of 2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one?
The InChIKey is WEVAFXUICDICHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O2/c1-2-3-4-5-6-10-7-9(16)8-11(17-10)12(13,14)15/h8,10H,2-7H2,1H3.
What are the key properties of 2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one?
2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one has a molecular weight of 250.26 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one is sourced from PubChem (CID 10634406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).