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

C13H22F3NO — CID 176816765

IUPAC2-methyl-1-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]propan-1-one
SMILESCC(C)C(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1C(C)C
InChIInChI=1S/C13H22F3NO/c1-8(2)12(18)11-7-10(13(14,15)16)5-6-17(11)9(3)4/h8-11H,5-7H2,1-4H3/t10-,11+/m1/s1
InChIKeySPGNFPCRDQMSCH-MNOVXSKESA-N
MW265.32 g/mol
LogP3.26
Rot. Bonds3

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

2-methyl-1-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]propan-1-one (PubChem CID 176816765) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-methyl-1-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]propan-1-one
PubChem CID176816765
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name2-methyl-1-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]propan-1-one
SMILESCC(C)C(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1C(C)C
InChIInChI=1S/C13H22F3NO/c1-8(2)12(18)11-7-10(13(14,15)16)5-6-17(11)9(3)4/h8-11H,5-7H2,1-4H3/t10-,11+/m1/s1
InChIKeySPGNFPCRDQMSCH-MNOVXSKESA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]propan-1-one (CID 176816765) is 2-methyl-1-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]propan-1-one is CC(C)C(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1C(C)C.
What is the InChIKey of 2-methyl-1-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]propan-1-one?
The InChIKey is SPGNFPCRDQMSCH-MNOVXSKESA-N. The full InChI is InChI=1S/C13H22F3NO/c1-8(2)12(18)11-7-10(13(14,15)16)5-6-17(11)9(3)4/h8-11H,5-7H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of 2-methyl-1-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]propan-1-one?
2-methyl-1-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]propan-1-one has a molecular weight of 265.32 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]propan-1-one is sourced from PubChem (CID 176816765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).