2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropyl)piperidin-4-yl]propan-1-one

C13H22F3NO — CID 146551837

IUPAC2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropyl)piperidin-4-yl]propan-1-one
SMILESCC(C)C(=O)C1(C)CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO/c1-10(2)11(18)12(3)4-7-17(8-5-12)9-6-13(14,15)16/h10H,4-9H2,1-3H3
InChIKeySCXSULFFCSLSDK-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.27
Rot. Bonds4

About 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropyl)piperidin-4-yl]propan-1-one

2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropyl)piperidin-4-yl]propan-1-one (PubChem CID 146551837) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropyl)piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropyl)piperidin-4-yl]propan-1-one
PubChem CID146551837
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropyl)piperidin-4-yl]propan-1-one
SMILESCC(C)C(=O)C1(C)CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO/c1-10(2)11(18)12(3)4-7-17(8-5-12)9-6-13(14,15)16/h10H,4-9H2,1-3H3
InChIKeySCXSULFFCSLSDK-UHFFFAOYSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]ethan-1-one hydrochloride
CID 112756476
2,2,2-Trifluoro-1-(1-methylpiperidin-3-yl)ethanone
CID 18736334
2,2,2-Trifluoro-1-(1-methylpiperidin-4-yl)ethan-1-one
CID 57674782
2,2,2-Trifluoro-1-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 59151774
4-(4,4-Difluoropiperidin-1-yl)-3,3-dimethylbutan-2-one
CID 59854574
1-[1-[(4,4-Difluoropiperidin-1-yl)methyl]cyclopropyl]ethanone
CID 59854606
1-[1-(2,2,2-Trifluoroethyl)piperidin-3-yl]ethanone
CID 63844411
2-Fluoro-1-(1-methylpiperidin-4-yl)ethanone
CID 89171005
2,2-Dimethyl-1-[4-(4,4,4-trifluorobutanoyl)piperidin-1-yl]propan-1-one
CID 126750314
1-(1-Acetylpiperidin-4-yl)-4,4,4-trifluorobutan-1-one
CID 126758814
1-(1-Tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone
CID 129181426
1-(1-Tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoropropan-1-one
CID 129181430

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropyl)piperidin-4-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropyl)piperidin-4-yl]propan-1-one (CID 146551837) is 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropyl)piperidin-4-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropyl)piperidin-4-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropyl)piperidin-4-yl]propan-1-one is CC(C)C(=O)C1(C)CCN(CCC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropyl)piperidin-4-yl]propan-1-one?
The InChIKey is SCXSULFFCSLSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-10(2)11(18)12(3)4-7-17(8-5-12)9-6-13(14,15)16/h10H,4-9H2,1-3H3.
What are the key properties of 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropyl)piperidin-4-yl]propan-1-one?
2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropyl)piperidin-4-yl]propan-1-one has a molecular weight of 265.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropyl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 146551837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).