2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one

C8H11ClF3NO — CID 2781253

IUPAC2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one
SMILESO=C(C(Cl)C(F)(F)F)N1CCCCC1
InChIInChI=1S/C8H11ClF3NO/c9-6(8(10,11)12)7(14)13-4-2-1-3-5-13/h6H,1-5H2
InChIKeyNWQXWYSHSAXLIU-UHFFFAOYSA-N
MW229.63 g/mol
LogP2.17
Rot. Bonds1

About 2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one

2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one (PubChem CID 2781253) has the molecular formula C8H11ClF3NO and a molecular weight of 229.63 g/mol. Its IUPAC name is 2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one
PubChem CID2781253
Molecular FormulaC8H11ClF3NO
Molecular Weight229.63 g/mol
Exact Mass229.05
IUPAC Name2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one
SMILESO=C(C(Cl)C(F)(F)F)N1CCCCC1
InChIInChI=1S/C8H11ClF3NO/c9-6(8(10,11)12)7(14)13-4-2-1-3-5-13/h6H,1-5H2
InChIKeyNWQXWYSHSAXLIU-UHFFFAOYSA-N
XLogP2.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.63
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-3,3,3-trifluoro-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one
CID 124582793
1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone
CID 62225378
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid
CID 175285259
2,2,3,3-tetrafluoro-1,4-di(piperidin-1-yl)butane-1,4-dione
CID 4999121
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385
2,2,2-trifluoro-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)acetamide
CID 62490280
(2R)-1-(azocan-1-yl)-2-hydroxypropan-1-one
CID 130736139
(2R)-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 91806212
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone
CID 115350534
2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone
CID 62226867

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one (CID 2781253) is 2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one is O=C(C(Cl)C(F)(F)F)N1CCCCC1.
What is the InChIKey of 2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one?
The InChIKey is NWQXWYSHSAXLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3NO/c9-6(8(10,11)12)7(14)13-4-2-1-3-5-13/h6H,1-5H2.
What are the key properties of 2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one?
2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one has a molecular weight of 229.63 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 2781253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).