1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C10H15ClF3NO2 — CID 103212144

IUPAC1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCCCC1CCl
InChIInChI=1S/C10H15ClF3NO2/c11-5-8-3-1-2-4-15(8)9(16)6-17-7-10(12,13)14/h8H,1-7H2
InChIKeyBVSAIKSSKGPLPH-UHFFFAOYSA-N
MW273.68 g/mol
LogP2.19
Rot. Bonds4

About 1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 103212144) has the molecular formula C10H15ClF3NO2 and a molecular weight of 273.68 g/mol. Its IUPAC name is 1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID103212144
Molecular FormulaC10H15ClF3NO2
Molecular Weight273.68 g/mol
Exact Mass273.07
IUPAC Name1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCCCC1CCl
InChIInChI=1S/C10H15ClF3NO2/c11-5-8-3-1-2-4-15(8)9(16)6-17-7-10(12,13)14/h8H,1-7H2
InChIKeyBVSAIKSSKGPLPH-UHFFFAOYSA-N
XLogP2.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 113265479
1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103213013
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 104956182
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103212279
1-[2-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone
CID 63395100
1-[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 129447529
1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone
CID 116639008
1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 63393880
1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
CID 63395144
1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone
CID 116639088
[2-(chloromethyl)piperidin-1-yl]-cyclohexylmethanone
CID 63395604
1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103212798

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 103212144) is 1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is O=C(COCC(F)(F)F)N1CCCCC1CCl.
What is the InChIKey of 1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is BVSAIKSSKGPLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF3NO2/c11-5-8-3-1-2-4-15(8)9(16)6-17-7-10(12,13)14/h8H,1-7H2.
What are the key properties of 1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 273.68 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 103212144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).