2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone

C9H13ClF3NO2 — CID 121203329

IUPAC2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESCOC1(C(F)(F)F)CCN(C(=O)CCl)CC1
InChIInChI=1S/C9H13ClF3NO2/c1-16-8(9(11,12)13)2-4-14(5-3-8)7(15)6-10/h2-6H2,1H3
InChIKeyRIQJSNPJAUEEBL-UHFFFAOYSA-N
MW259.65 g/mol
LogP1.80
Rot. Bonds2

About 2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone

2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 121203329) has the molecular formula C9H13ClF3NO2 and a molecular weight of 259.65 g/mol. Its IUPAC name is 2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID121203329
Molecular FormulaC9H13ClF3NO2
Molecular Weight259.65 g/mol
Exact Mass259.06
IUPAC Name2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESCOC1(C(F)(F)F)CCN(C(=O)CCl)CC1
InChIInChI=1S/C9H13ClF3NO2/c1-16-8(9(11,12)13)2-4-14(5-3-8)7(15)6-10/h2-6H2,1H3
InChIKeyRIQJSNPJAUEEBL-UHFFFAOYSA-N
XLogP1.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.65
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone (CID 121203329) is 2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone is COC1(C(F)(F)F)CCN(C(=O)CCl)CC1.
What is the InChIKey of 2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is RIQJSNPJAUEEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3NO2/c1-16-8(9(11,12)13)2-4-14(5-3-8)7(15)6-10/h2-6H2,1H3.
What are the key properties of 2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone?
2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 259.65 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 121203329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).