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

C13H26F3NO — CID 168976150

IUPACethane;1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone
SMILESCC.CC.CC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1C
InChIInChI=1S/C9H14F3NO.2C2H6/c1-6(14)8-5-7(9(10,11)12)3-4-13(8)2;2*1-2/h7-8H,3-5H2,1-2H3;2*1-2H3/t7-,8+;;/m1../s1
InChIKeyBPRFPJRCHNVFKR-YUZCMTBUSA-N
MW269.35 g/mol
LogP3.90
Rot. Bonds1

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

ethane;1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone (PubChem CID 168976150) has the molecular formula C13H26F3NO and a molecular weight of 269.35 g/mol. Its IUPAC name is ethane;1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone
PubChem CID168976150
Molecular FormulaC13H26F3NO
Molecular Weight269.35 g/mol
Exact Mass269.20
IUPAC Nameethane;1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone
SMILESCC.CC.CC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1C
InChIInChI=1S/C9H14F3NO.2C2H6/c1-6(14)8-5-7(9(10,11)12)3-4-13(8)2;2*1-2/h7-8H,3-5H2,1-2H3;2*1-2H3/t7-,8+;;/m1../s1
InChIKeyBPRFPJRCHNVFKR-YUZCMTBUSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,5,6-Trimethylpiperidin-3-one
CID 566749
2-(3,5-Dimethylpiperidin-1-yl)cyclohexan-1-one
CID 43794282
2,2,2-Trifluoro-1-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 59151774
2-(4,4-Difluoropiperidin-1-yl)-2,4-dimethylpentan-3-one
CID 89692465
2,2-dimethyl-1-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]propan-1-one
CID 89692752
1-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]ethanone
CID 89694653
2,2,2-Trifluoro-1-(1-propylpiperidin-2-yl)ethanone
CID 91251285
1-[3-(Trifluoromethyl)piperidin-2-yl]ethanone
CID 121371166
1-[(1S,2S,5R)-6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one
CID 122532932
5-[1-[2-(Dimethylamino)ethyl-ethylamino]-2,2,2-trifluoroethyl]-1,2-dimethylpiperidine-3,4-dione
CID 123242256
1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-methylbutan-2-one
CID 134237200
1-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-3-methylbutan-2-one
CID 134237235

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone?
The IUPAC name of ethane;1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone (CID 168976150) is ethane;1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone.
What is the SMILES notation for ethane;1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone?
The canonical SMILES for ethane;1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone is CC.CC.CC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1C.
What is the InChIKey of ethane;1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone?
The InChIKey is BPRFPJRCHNVFKR-YUZCMTBUSA-N. The full InChI is InChI=1S/C9H14F3NO.2C2H6/c1-6(14)8-5-7(9(10,11)12)3-4-13(8)2;2*1-2/h7-8H,3-5H2,1-2H3;2*1-2H3/t7-,8+;;/m1../s1.
What are the key properties of ethane;1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone?
ethane;1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone has a molecular weight of 269.35 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone is sourced from PubChem (CID 168976150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).