1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one

C9H14F3NO — CID 147887564

IUPAC1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one
SMILESCC1CCNCC1CC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-6-2-3-13-5-7(6)4-8(14)9(10,11)12/h6-7,13H,2-5H2,1H3
InChIKeyIBQDWQMQHPFDDH-UHFFFAOYSA-N
MW209.21 g/mol
LogP1.75
Rot. Bonds2

About 1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one

1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one (PubChem CID 147887564) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one
PubChem CID147887564
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one
SMILESCC1CCNCC1CC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-6-2-3-13-5-7(6)4-8(14)9(10,11)12/h6-7,13H,2-5H2,1H3
InChIKeyIBQDWQMQHPFDDH-UHFFFAOYSA-N
XLogP1.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,4S)-4-methylpiperidin-3-yl]methanol
CID 124538044
3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58465003
N-[(4-methylpiperidin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 114955797
3-(2,2-dimethylpropyl)-4-methylpiperidine
CID 164775462
2-cyclohexyl-N-[(4-methylpiperidin-3-yl)methyl]acetamide
CID 114955699
3,3-dimethyl-N-[(4-methylpiperidin-3-yl)methyl]butanamide
CID 114955766
3-(cyclobutylmethyl)-4-methylpiperidine
CID 106779274
N-[(4-methylpiperidin-3-yl)methyl]propanamide
CID 114955720
N-[(4-methylpiperidin-3-yl)methyl]pyrrolidine-1-carboxamide
CID 114955817
3-(ethoxymethyl)-4-methylpiperidine
CID 106780348
N-[(4-methylpiperidin-3-yl)methyl]-2-(oxolan-2-yl)acetamide
CID 114955706
2,2-difluoro-N-(4-methylpiperidin-3-yl)propanamide
CID 131048531

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one (CID 147887564) is 1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one is CC1CCNCC1CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one?
The InChIKey is IBQDWQMQHPFDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-6-2-3-13-5-7(6)4-8(14)9(10,11)12/h6-7,13H,2-5H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one?
1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one has a molecular weight of 209.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(4-methylpiperidin-3-yl)propan-2-one is sourced from PubChem (CID 147887564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).