2,2-dimethyl-1-[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one

C13H22F3NO2 — CID 126750352

IUPAC2,2-dimethyl-1-[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCC(C(CO)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-12(2,3)11(19)17-6-4-9(5-7-17)10(8-18)13(14,15)16/h9-10,18H,4-8H2,1-3H3
InChIKeyNSHRNKINKZAPMZ-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.44
Rot. Bonds2

About 2,2-dimethyl-1-[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 126750352) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one
PubChem CID126750352
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name2,2-dimethyl-1-[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCC(C(CO)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-12(2,3)11(19)17-6-4-9(5-7-17)10(8-18)13(14,15)16/h9-10,18H,4-8H2,1-3H3
InChIKeyNSHRNKINKZAPMZ-UHFFFAOYSA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one (CID 126750352) is 2,2-dimethyl-1-[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCC(C(CO)C(F)(F)F)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is NSHRNKINKZAPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-12(2,3)11(19)17-6-4-9(5-7-17)10(8-18)13(14,15)16/h9-10,18H,4-8H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 281.32 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 126750352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).