1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone

C9H14F3NO — CID 168976151

IUPAC1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1C
InChIInChI=1S/C9H14F3NO/c1-6(14)8-5-7(9(10,11)12)3-4-13(8)2/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyDAGAXFMUVCBWFH-SFYZADRCSA-N
MW209.21 g/mol
LogP1.85
Rot. Bonds1

About 1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone

1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone (PubChem CID 168976151) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone
PubChem CID168976151
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1C
InChIInChI=1S/C9H14F3NO/c1-6(14)8-5-7(9(10,11)12)3-4-13(8)2/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyDAGAXFMUVCBWFH-SFYZADRCSA-N
XLogP1.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone (CID 168976151) is 1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone is CC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1C.
What is the InChIKey of 1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone?
The InChIKey is DAGAXFMUVCBWFH-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-6(14)8-5-7(9(10,11)12)3-4-13(8)2/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of 1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone?
1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone has a molecular weight of 209.21 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone is sourced from PubChem (CID 168976151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).