1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C11H18F3NO3 — CID 43422065

IUPAC1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1CCCC(CO)C1
InChIInChI=1S/C11H18F3NO3/c12-11(13,14)8-18-5-3-10(17)15-4-1-2-9(6-15)7-16/h9,16H,1-8H2
InChIKeySMRSTEKBBNHDJU-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.19
Rot. Bonds5

About 1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 43422065) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID43422065
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1CCCC(CO)C1
InChIInChI=1S/C11H18F3NO3/c12-11(13,14)8-18-5-3-10(17)15-4-1-2-9(6-15)7-16/h9,16H,1-8H2
InChIKeySMRSTEKBBNHDJU-UHFFFAOYSA-N
XLogP1.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 43422065) is 1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)N1CCCC(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is SMRSTEKBBNHDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c12-11(13,14)8-18-5-3-10(17)15-4-1-2-9(6-15)7-16/h9,16H,1-8H2.
What are the key properties of 1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 269.26 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 43422065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).