2-methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one

C13H20F4O2 — CID 176614493

IUPAC2-methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one
SMILESCC(C)C(=O)C1(OCC(F)(F)C(F)F)CCCCC1
InChIInChI=1S/C13H20F4O2/c1-9(2)10(18)12(6-4-3-5-7-12)19-8-13(16,17)11(14)15/h9,11H,3-8H2,1-2H3
InChIKeyQTIVIORCXBWLLP-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.83
Rot. Bonds6

About 2-methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one

2-methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one (PubChem CID 176614493) has the molecular formula C13H20F4O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one
PubChem CID176614493
Molecular FormulaC13H20F4O2
Molecular Weight284.29 g/mol
Exact Mass284.14
IUPAC Name2-methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one
SMILESCC(C)C(=O)C1(OCC(F)(F)C(F)F)CCCCC1
InChIInChI=1S/C13H20F4O2/c1-9(2)10(18)12(6-4-3-5-7-12)19-8-13(16,17)11(14)15/h9,11H,3-8H2,1-2H3
InChIKeyQTIVIORCXBWLLP-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexyl-2-fluoro-2-(trifluoromethoxy)ethan-1-one
CID 21730841
Ethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate
CID 86710078
1-(4,4-Difluoro-1-methoxycyclohexyl)-2-methylpropan-1-one
CID 89692015
1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]-2-methylpropan-1-one
CID 89692478
1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-2-methylpropan-1-one
CID 89692481
1-[(2R)-4,4-difluoro-2-methyloxan-2-yl]-2-methylpropan-1-one
CID 89692494
1,1-Difluoro-1-(1-methoxycyclohexyl)-3-methylbutan-2-one
CID 89692597
1-[2-(Fluoromethyl)oxan-2-yl]-2-methylpropan-1-one
CID 89692615
1-(4,4-Difluoro-1-methoxycyclohexyl)ethanone
CID 89694477
2-Cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)cyclohexan-1-one
CID 91272120
1-[(2R)-6,6-difluoro-2-methyloxepan-2-yl]propan-1-one
CID 117815670
1-[(2R)-5-fluoro-2,5-dimethyloxan-2-yl]-2-methylpropan-1-one
CID 117828024

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one?
The IUPAC name of 2-methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one (CID 176614493) is 2-methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one is CC(C)C(=O)C1(OCC(F)(F)C(F)F)CCCCC1.
What is the InChIKey of 2-methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one?
The InChIKey is QTIVIORCXBWLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4O2/c1-9(2)10(18)12(6-4-3-5-7-12)19-8-13(16,17)11(14)15/h9,11H,3-8H2,1-2H3.
What are the key properties of 2-methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one?
2-methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one has a molecular weight of 284.29 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one is sourced from PubChem (CID 176614493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).