ethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one

C13H24F3NO2 — CID 145287436

IUPACethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one
SMILESCC.CC(C)C(=O)N1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2.C2H6/c1-8(2)10(16)15-5-3-4-9(6-15)17-7-11(12,13)14;1-2/h8-9H,3-7H2,1-2H3;1-2H3
InChIKeyJBUFSPBCUHZPNH-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.24
Rot. Bonds3

About ethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one

ethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one (PubChem CID 145287436) has the molecular formula C13H24F3NO2 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Nameethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one
PubChem CID145287436
Molecular FormulaC13H24F3NO2
Molecular Weight283.33 g/mol
Exact Mass283.18
IUPAC Nameethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one
SMILESCC.CC(C)C(=O)N1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2.C2H6/c1-8(2)10(16)15-5-3-4-9(6-15)17-7-11(12,13)14;1-2/h8-9H,3-7H2,1-2H3;1-2H3
InChIKeyJBUFSPBCUHZPNH-UHFFFAOYSA-N
XLogP3.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one
CID 42656429
1-(3-fluoropiperidin-1-yl)-2-methylpropan-1-one
CID 58812206
2-ethoxy-1-(3-ethoxypiperidin-1-yl)propan-1-one
CID 86843747
(3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid
CID 124689519
(2S)-2-chloro-1-[(3S)-3-methoxypiperidin-1-yl]propan-1-one
CID 129410228
(2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95191999
2-methoxy-1-(3-propoxypiperidin-1-yl)propan-1-one
CID 112687423
1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 155958844
1-[3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]-2-methylpropan-1-one
CID 42844172
1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-methylpropan-1-one
CID 122258285
2-amino-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 61169570
[1-(2-methylpropanoyl)pyrrolidin-3-yl] hypoiodite
CID 138648412

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one?
The IUPAC name of ethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one (CID 145287436) is ethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one.
What is the SMILES notation for ethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one?
The canonical SMILES for ethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one is CC.CC(C)C(=O)N1CCCC(OCC(F)(F)F)C1.
What is the InChIKey of ethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one?
The InChIKey is JBUFSPBCUHZPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2.C2H6/c1-8(2)10(16)15-5-3-4-9(6-15)17-7-11(12,13)14;1-2/h8-9H,3-7H2,1-2H3;1-2H3.
What are the key properties of ethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one?
ethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one has a molecular weight of 283.33 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 145287436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).