1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one

C12H17F6NO — CID 126750039

IUPAC1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(C(F)(F)F)CC(C(F)(F)F)C1
InChIInChI=1S/C12H17F6NO/c1-10(2,3)9(20)19-5-7(11(13,14)15)4-8(6-19)12(16,17)18/h7-8H,4-6H2,1-3H3
InChIKeyZLASMPRBEZGKGH-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.62
Rot. Bonds

About 1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 126750039) has the molecular formula C12H17F6NO and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID126750039
Molecular FormulaC12H17F6NO
Molecular Weight305.26 g/mol
Exact Mass305.12
IUPAC Name1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(C(F)(F)F)CC(C(F)(F)F)C1
InChIInChI=1S/C12H17F6NO/c1-10(2,3)9(20)19-5-7(11(13,14)15)4-8(6-19)12(16,17)18/h7-8H,4-6H2,1-3H3
InChIKeyZLASMPRBEZGKGH-UHFFFAOYSA-N
XLogP3.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3,5-bis(trifluoromethyl)piperidin-1-yl]ethanone
CID 145287462
1-(3-fluoroazetidin-1-yl)-2,2-dimethylpropan-1-one
CID 59440861
2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one
CID 126750313
2-(2,2-dimethylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide
CID 126750153
1-(3-ethylazetidin-1-yl)-2,2-dimethylpropan-1-one
CID 89150280
(3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine
CID 159797513
1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile
CID 89411153
1-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 158452958
1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2-dimethylpropan-1-one
CID 176736984
1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 135135275
(2S)-1-ethyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 175883924
1-[1-(2,2-dimethylpropanoyl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2,2-dimethylpropan-1-one
CID 126750104

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 126750039) is 1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC(C(F)(F)F)CC(C(F)(F)F)C1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ZLASMPRBEZGKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6NO/c1-10(2,3)9(20)19-5-7(11(13,14)15)4-8(6-19)12(16,17)18/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 305.26 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 126750039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).